S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate

C19H26ClNO2S — CID 22956371

IUPACS-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccc(Cl)cc1NC(=O)C1(C)CCCCC1
InChIInChI=1S/C19H26ClNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
InChIKeyRWLNLQIPGHMJQC-UHFFFAOYSA-N
MW367.94 g/mol
LogP5.91
Rot. Bonds3

About S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate

S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate (PubChem CID 22956371) has the molecular formula C19H26ClNO2S and a molecular weight of 367.94 g/mol. Its IUPAC name is S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
PubChem CID22956371
Molecular FormulaC19H26ClNO2S
Molecular Weight367.94 g/mol
Exact Mass367.14
IUPAC NameS-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)Sc1ccc(Cl)cc1NC(=O)C1(C)CCCCC1
InChIInChI=1S/C19H26ClNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22)
InChIKeyRWLNLQIPGHMJQC-UHFFFAOYSA-N
XLogP5.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.94
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dalcetrapib
CID 6918540
S-[2-[[1-(3-ethylpentan-2-yl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
CID 57519513
N-[5-chloro-2-(phenylsulfanyl)phenyl]-2-phenylacetamide
CID 2480386
2,2-Dimethyl-thiopropionic acid S-(4,5-dichloro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 6918766
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] ethanethioate
CID 10044138
2,2-Dimethyl-thiopropionic acid S-(5-chloro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10432438
2-(4-chlorophenyl)-N-(2-phenylsulfanylphenyl)acetamide
CID 2225862
2,2-Dimethyl-thiopropionic acid S-(4-chloro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10002439
2,2-Dimethyl-thiopropionic acid S-{2-[(1-methyl-cyclohexanecarbonyl)-amino]-phenyl} ester
CID 10088215
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
CID 10319013
2,2-Dimethyl-thiopropionic acid S-(4-fluoro-2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10319242
2,2-Dimethyl-thiopropionic acid S-(2-{[1-(3-methyl-butyl)-cyclohexanecarbonyl]-amino}-phenyl) ester
CID 10430444

Frequently Asked Questions

What is the IUPAC name of S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate (CID 22956371) is S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)Sc1ccc(Cl)cc1NC(=O)C1(C)CCCCC1.
What is the InChIKey of S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
The InChIKey is RWLNLQIPGHMJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2S/c1-18(2,3)17(23)24-15-9-8-13(20)12-14(15)21-16(22)19(4)10-6-5-7-11-19/h8-9,12H,5-7,10-11H2,1-4H3,(H,21,22).
What are the key properties of S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate?
S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate has a molecular weight of 367.94 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-chloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 22956371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).