S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)

C118H144N6O20S6 — CID 160898470

IUPACS-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)
SMILESCCOc1cccc(N(O)C(=O)SC)c1COc1cc(C)c(C)cc1C.CCc1cccc(N(O)C(=O)SC)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(CO)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C21H25NO3S.C20H25NO4S.C20H25NO3S.C19H23NO4S.2C19H23NO3S/c1-13-10-15(3)20(11-14(13)2)25-12-18-17(16-8-9-16)6-5-7-19(18)22(24)21(23)26-4;1-6-24-18-9-7-8-17(21(23)20(22)26-5)16(18)12-25-19-11-14(3)13(2)10-15(19)4;1-6-16-8-7-9-18(21(23)20(22)25-5)17(16)12-24-19-11-14(3)13(2)10-15(19)4;1-12-8-14(3)18(9-13(12)2)24-11-16-15(10-21)6-5-7-17(16)20(23)19(22)25-4;2*1-12-7-6-8-17(20(22)19(21)24-5)16(12)11-23-18-10-14(3)13(2)9-15(18)4/h5-7,10-11,16,24H,8-9,12H2,1-4H3;7-11,23H,6,12H2,1-5H3;7-11,23H,6,12H2,1-5H3;5-9,21,23H,10-11H2,1-4H3;2*6-10,22H,11H2,1-5H3
InChIKeySPENSBSBCPKUHU-UHFFFAOYSA-N
MW2158.87 g/mol
LogP31.16
Rot. Bonds29

About S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)

S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate) (PubChem CID 160898470) has the molecular formula C118H144N6O20S6 and a molecular weight of 2158.87 g/mol. Its IUPAC name is S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate).

Molecular Properties

Compound NameS-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)
PubChem CID160898470
Molecular FormulaC118H144N6O20S6
Molecular Weight2158.87 g/mol
Exact Mass2156.88
IUPAC NameS-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)
SMILESCCOc1cccc(N(O)C(=O)SC)c1COc1cc(C)c(C)cc1C.CCc1cccc(N(O)C(=O)SC)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(CO)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C21H25NO3S.C20H25NO4S.C20H25NO3S.C19H23NO4S.2C19H23NO3S/c1-13-10-15(3)20(11-14(13)2)25-12-18-17(16-8-9-16)6-5-7-19(18)22(24)21(23)26-4;1-6-24-18-9-7-8-17(21(23)20(22)26-5)16(18)12-25-19-11-14(3)13(2)10-15(19)4;1-6-16-8-7-9-18(21(23)20(22)25-5)17(16)12-24-19-11-14(3)13(2)10-15(19)4;1-12-8-14(3)18(9-13(12)2)24-11-16-15(10-21)6-5-7-17(16)20(23)19(22)25-4;2*1-12-7-6-8-17(20(22)19(21)24-5)16(12)11-23-18-10-14(3)13(2)9-15(18)4/h5-7,10-11,16,24H,8-9,12H2,1-4H3;7-11,23H,6,12H2,1-5H3;7-11,23H,6,12H2,1-5H3;5-9,21,23H,10-11H2,1-4H3;2*6-10,22H,11H2,1-5H3
InChIKeySPENSBSBCPKUHU-UHFFFAOYSA-N
XLogP31.16
TPSA328.08 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.87
LogP ≤ 531.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate) with MolForge

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Related Compounds

S-methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-ethylcarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]-N-ethylcarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]-N-ethylcarbamothioate;S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]-N-ethylcarbamothioate;bis(S-methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]-N-ethylcarbamothioate)
CID 157296917
methyl N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethoxyphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-ethylphenyl]-N-hydroxycarbamate;methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-(hydroxymethyl)phenyl]-N-hydroxycarbamate;bis(methyl N-[2-[[2-(difluoromethyl)-4,5-dimethylphenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate)
CID 162117501
N-[3-cyclopropyl-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126588218
1-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1-hydroxy-3-methylurea
CID 129039023
N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 129038909
methyl N-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate)
CID 161276136
S-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl]-N-hydroxycarbamothioate
CID 126588503
[3-cyclopropyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[3-ethyl-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate
CID 159517464
methyl 2-[3-cyclopropyl-2-[(2,4-dimethylphenoxy)methyl]phenyl]acetate;methyl 2-[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl]acetate;methyl 2-[2-[(2,4-dimethylphenoxy)methyl]-3-ethylphenyl]acetate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl 2-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]acetate)
CID 159582166
methyl N-[3-cyclopropyl-2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]phenyl]carbamate;methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-ethoxyphenyl]carbamate;methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-ethylphenyl]carbamate;methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-(hydroxymethyl)phenyl]carbamate;bis(methyl N-[2-[[2-(difluoromethyl)-4-methylphenoxy]methyl]-3-methylphenyl]carbamate)
CID 159854975
methyl N-[3-ethoxy-2-[(2-ethyl-4,5-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129039069
methyl N-[2-[(2-bromo-4,5-dimethylphenoxy)methyl]-3-cyclopropylphenyl]-N-hydroxycarbamate
CID 129038845

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)?
The IUPAC name of S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate) (CID 160898470) is S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate).
What is the SMILES notation for S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)?
The canonical SMILES for S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate) is CCOc1cccc(N(O)C(=O)SC)c1COc1cc(C)c(C)cc1C.CCc1cccc(N(O)C(=O)SC)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(C2CC2)c1COc1cc(C)c(C)cc1C.CSC(=O)N(O)c1cccc(CO)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)?
The InChIKey is SPENSBSBCPKUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S.C20H25NO4S.C20H25NO3S.C19H23NO4S.2C19H23NO3S/c1-13-10-15(3)20(11-14(13)2)25-12-18-17(16-8-9-16)6-5-7-19(18)22(24)21(23)26-4;1-6-24-18-9-7-8-17(21(23)20(22)26-5)16(18)12-25-19-11-14(3)13(2)10-15(19)4;1-6-16-8-7-9-18(21(23)20(22)25-5)17(16)12-24-19-11-14(3)13(2)10-15(19)4;1-12-8-14(3)18(9-13(12)2)24-11-16-15(10-21)6-5-7-17(16)20(23)19(22)25-4;2*1-12-7-6-8-17(20(22)19(21)24-5)16(12)11-23-18-10-14(3)13(2)9-15(18)4/h5-7,10-11,16,24H,8-9,12H2,1-4H3;7-11,23H,6,12H2,1-5H3;7-11,23H,6,12H2,1-5H3;5-9,21,23H,10-11H2,1-4H3;2*6-10,22H,11H2,1-5H3.
What are the key properties of S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate)?
S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate) has a molecular weight of 2158.87 g/mol, XLogP of 31.16, 29 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-cyclopropyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-[3-ethyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate;S-methyl N-hydroxy-N-[3-(hydroxymethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate;bis(S-methyl N-hydroxy-N-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate) is sourced from PubChem (CID 160898470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).