S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

C112H132ClFN6O13S7 — CID 159931035

IUPACS-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCCOc1cccc(OC(=S)NC)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1cccc(Cl)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1cccc(F)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1ccccc1COc1cc(C)c(C)cc1C.CNC(=S)Oc1cccc(C)c1COc1cc(C)c(C)cc1C.CNC(=S)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H25NO3S.C19H23NO2S2.C19H23NO2S.C18H20ClNO2S.C18H20FNO2S.C18H21NO2S/c1-6-22-17-8-7-9-18(24-20(25)21-5)16(17)12-23-19-11-14(3)13(2)10-15(19)4;1-12-8-14(3)18(9-13(12)2)21-10-16-15(11-23)6-5-7-17(16)22-19(24)20-4;1-12-7-6-8-17(22-19(23)20-5)16(12)11-21-18-10-14(3)13(2)9-15(18)4;2*1-11-8-13(3)16(9-12(11)2)22-10-14-15(19)6-5-7-17(14)23-18(21)20-4;1-12-9-14(3)16(10-13(12)2)21-11-15-7-5-6-8-17(15)22-18(20)19-4/h7-11H,6,12H2,1-5H3,(H,21,25);5-9,23H,10-11H2,1-4H3,(H,20,24);6-10H,11H2,1-5H3,(H,20,23);2*5-9H,10H2,1-4H3,(H,20,21);5-10H,11H2,1-4H3,(H,19,20)
InChIKeyNZQGWIAYBXELCS-UHFFFAOYSA-N
MW2049.24 g/mol
LogP28.02
Rot. Bonds27

About S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate

S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (PubChem CID 159931035) has the molecular formula C112H132ClFN6O13S7 and a molecular weight of 2049.24 g/mol. Its IUPAC name is S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
PubChem CID159931035
Molecular FormulaC112H132ClFN6O13S7
Molecular Weight2049.24 g/mol
Exact Mass2046.76
IUPAC NameS-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
SMILESCCOc1cccc(OC(=S)NC)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1cccc(Cl)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1cccc(F)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1ccccc1COc1cc(C)c(C)cc1C.CNC(=S)Oc1cccc(C)c1COc1cc(C)c(C)cc1C.CNC(=S)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C20H25NO3S.C19H23NO2S2.C19H23NO2S.C18H20ClNO2S.C18H20FNO2S.C18H21NO2S/c1-6-22-17-8-7-9-18(24-20(25)21-5)16(17)12-23-19-11-14(3)13(2)10-15(19)4;1-12-8-14(3)18(9-13(12)2)21-10-16-15(11-23)6-5-7-17(16)22-19(24)20-4;1-12-7-6-8-17(22-19(23)20-5)16(12)11-21-18-10-14(3)13(2)9-15(18)4;2*1-11-8-13(3)16(9-12(11)2)22-10-14-15(19)6-5-7-17(14)23-18(21)20-4;1-12-9-14(3)16(10-13(12)2)21-11-15-7-5-6-8-17(15)22-18(20)19-4/h7-11H,6,12H2,1-5H3,(H,21,25);5-9,23H,10-11H2,1-4H3,(H,20,24);6-10H,11H2,1-5H3,(H,20,23);2*5-9H,10H2,1-4H3,(H,20,21);5-10H,11H2,1-4H3,(H,19,20)
InChIKeyNZQGWIAYBXELCS-UHFFFAOYSA-N
XLogP28.02
TPSA215.69 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002049.24
LogP ≤ 528.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate with MolForge

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Related Compounds

S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646314
[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-methylphenyl] propanoate;[2-[(5-chloro-2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate;[2-[(5-chloro-2-ethyl-4-methylphenoxy)methyl]phenyl] propanoate
CID 159459159
S-[3-ethoxy-2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122649578
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] acetate
CID 122646332
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646374
[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
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
S-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-methylsulfanylphenyl] N-methylcarbamothioate
CID 122626861
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281

Frequently Asked Questions

What is the IUPAC name of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The IUPAC name of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate (CID 159931035) is S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate.
What is the SMILES notation for S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The canonical SMILES for S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is CCOc1cccc(OC(=S)NC)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1cccc(Cl)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1cccc(F)c1COc1cc(C)c(C)cc1C.CNC(=O)Sc1ccccc1COc1cc(C)c(C)cc1C.CNC(=S)Oc1cccc(C)c1COc1cc(C)c(C)cc1C.CNC(=S)Oc1cccc(CS)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
The InChIKey is NZQGWIAYBXELCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S.C19H23NO2S2.C19H23NO2S.C18H20ClNO2S.C18H20FNO2S.C18H21NO2S/c1-6-22-17-8-7-9-18(24-20(25)21-5)16(17)12-23-19-11-14(3)13(2)10-15(19)4;1-12-8-14(3)18(9-13(12)2)21-10-16-15(11-23)6-5-7-17(16)22-19(24)20-4;1-12-7-6-8-17(22-19(23)20-5)16(12)11-21-18-10-14(3)13(2)9-15(18)4;2*1-11-8-13(3)16(9-12(11)2)22-10-14-15(19)6-5-7-17(14)23-18(21)20-4;1-12-9-14(3)16(10-13(12)2)21-11-15-7-5-6-8-17(15)22-18(20)19-4/h7-11H,6,12H2,1-5H3,(H,21,25);5-9,23H,10-11H2,1-4H3,(H,20,24);6-10H,11H2,1-5H3,(H,20,23);2*5-9H,10H2,1-4H3,(H,20,21);5-10H,11H2,1-4H3,(H,19,20).
What are the key properties of S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate?
S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate has a molecular weight of 2049.24 g/mol, XLogP of 28.02, 27 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-methyl-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate;S-[2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate is sourced from PubChem (CID 159931035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).