[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

C80H79N5O7S9 — CID 158383313

IUPAC[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
SMILESCc1ccc(CC(=S)OCc2ccc(SSc3ccc(COC(=S)Nc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(CC(=S)OCc2ccc(SSc3ccc(COC(=S)Nc4ccc(C)cc4)cn3)nc2)cc1.Cc1ccc(NC(=S)OCc2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H29NO2S4.C29H27N3O2S4.C20H23NO3S/c1-22-3-7-24(8-4-22)19-30(35)33-20-25-9-15-28(16-10-25)37-38-29-17-11-26(12-18-29)21-34-31(36)32-27-13-5-23(2)6-14-27;1-20-3-7-22(8-4-20)15-28(35)33-18-23-9-13-26(30-16-23)37-38-27-14-10-24(17-31-27)19-34-29(36)32-25-11-5-21(2)6-12-25;1-14-5-9-16(10-6-14)21-19(25)23-13-15-7-11-17(12-8-15)24-18(22)20(2,3)4/h3-18H,19-21H2,1-2H3,(H,32,36);3-14,16-17H,15,18-19H2,1-2H3,(H,32,36);5-12H,13H2,1-4H3,(H,21,25)
InChIKeyGWBGJHCQKHEAOM-UHFFFAOYSA-N
MW1511.14 g/mol
LogP21.86
Rot. Bonds24

About [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

[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 (PubChem CID 158383313) has the molecular formula C80H79N5O7S9 and a molecular weight of 1511.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158383313
Molecular FormulaC80H79N5O7S9
Molecular Weight1511.14 g/mol
Exact Mass1509.35
IUPAC Name[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
SMILESCc1ccc(CC(=S)OCc2ccc(SSc3ccc(COC(=S)Nc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(CC(=S)OCc2ccc(SSc3ccc(COC(=S)Nc4ccc(C)cc4)cn3)nc2)cc1.Cc1ccc(NC(=S)OCc2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H29NO2S4.C29H27N3O2S4.C20H23NO3S/c1-22-3-7-24(8-4-22)19-30(35)33-20-25-9-15-28(16-10-25)37-38-29-17-11-26(12-18-29)21-34-31(36)32-27-13-5-23(2)6-14-27;1-20-3-7-22(8-4-20)15-28(35)33-18-23-9-13-26(30-16-23)37-38-27-14-10-24(17-31-27)19-34-29(36)32-25-11-5-21(2)6-12-25;1-14-5-9-16(10-6-14)21-19(25)23-13-15-7-11-17(12-8-15)24-18(22)20(2,3)4/h3-18H,19-21H2,1-2H3,(H,32,36);3-14,16-17H,15,18-19H2,1-2H3,(H,32,36);5-12H,13H2,1-4H3,(H,21,25)
InChIKeyGWBGJHCQKHEAOM-UHFFFAOYSA-N
XLogP21.86
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.14
LogP ≤ 521.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 158046209
[4-[(4-methylphenoxy)carbothioyloxymethyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 161088397
[4-(methoxyamino)phenyl] [4-(pyridin-2-yldisulfanyl)phenyl]methyl carbonate
CID 178111550
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
CID 154606080
N-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 110437429
[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate
CID 154606066
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(CC(=S)OCc2ccc(SSc3ccc(COC(=S)Nc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(CC(=S)OCc2ccc(SSc3ccc(COC(=S)Nc4ccc(C)cc4)cn3)nc2)cc1.Cc1ccc(NC(=S)OCc2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is GWBGJHCQKHEAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO2S4.C29H27N3O2S4.C20H23NO3S/c1-22-3-7-24(8-4-22)19-30(35)33-20-25-9-15-28(16-10-25)37-38-29-17-11-26(12-18-29)21-34-31(36)32-27-13-5-23(2)6-14-27;1-20-3-7-22(8-4-20)15-28(35)33-18-23-9-13-26(30-16-23)37-38-27-14-10-24(17-31-27)19-34-29(36)32-25-11-5-21(2)6-12-25;1-14-5-9-16(10-6-14)21-19(25)23-13-15-7-11-17(12-8-15)24-18(22)20(2,3)4/h3-18H,19-21H2,1-2H3,(H,32,36);3-14,16-17H,15,18-19H2,1-2H3,(H,32,36);5-12H,13H2,1-4H3,(H,21,25).
What are the key properties of [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?
[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 has a molecular weight of 1511.14 g/mol, XLogP of 21.86, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158383313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).