[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate

C21H25NO3S2 — CID 158046209

IUPAC[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(NC(=S)SCc2ccc(OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO3S2/c1-15-5-9-17(10-6-15)22-20(26)27-13-16-7-11-18(12-8-16)24-14-25-19(23)21(2,3)4/h5-12H,13-14H2,1-4H3,(H,22,26)
InChIKeyDFWDMPNOOOFMHT-UHFFFAOYSA-N
MW403.57 g/mol
LogP5.55
Rot. Bonds6

About [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 158046209) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID158046209
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Name[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(NC(=S)SCc2ccc(OCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25NO3S2/c1-15-5-9-17(10-6-15)22-20(26)27-13-16-7-11-18(12-8-16)24-14-25-19(23)21(2,3)4/h5-12H,13-14H2,1-4H3,(H,22,26)
InChIKeyDFWDMPNOOOFMHT-UHFFFAOYSA-N
XLogP5.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 161088397
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
CID 163646183
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate
CID 154606108
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(4-fluorophenyl)methyl N-(4-fluorophenyl)carbamodithioate
CID 4213909
2-(4-methylphenoxy)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982175
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] 2,2-dimethylpropanoate;O-[[4-[[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl]disulfanyl]phenyl]methyl] 2-(4-methylphenyl)ethanethioate;O-[[6-[[5-[(4-methylphenyl)carbamothioyloxymethyl]-2-pyridinyl]disulfanyl]-3-pyridinyl]methyl] 2-(4-methylphenyl)ethanethioate
CID 158383313
N-[4-[2-(4-methylphenyl)ethoxy]phenyl]acetamide
CID 13017655
4-[(4-methylphenyl)carbamothioylsulfanyl]butanoic acid
CID 10492221
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
N-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 110437429

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 158046209) is [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate is Cc1ccc(NC(=S)SCc2ccc(OCOC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is DFWDMPNOOOFMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-15-5-9-17(10-6-15)22-20(26)27-13-16-7-11-18(12-8-16)24-14-25-19(23)21(2,3)4/h5-12H,13-14H2,1-4H3,(H,22,26).
What are the key properties of [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 403.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158046209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).