S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate

C25H31NO2S — CID 10364176

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C25H31NO2S/c1-19(2)15-18-25(16-9-4-10-17-25)24(28)26-21-13-7-8-14-22(21)29-23(27)20-11-5-3-6-12-20/h3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3,(H,26,28)
InChIKeyPAUVZWIHHQXRET-UHFFFAOYSA-N
MW409.60 g/mol
LogP6.94
Rot. Bonds7

About S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate (PubChem CID 10364176) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
PubChem CID10364176
Molecular FormulaC25H31NO2S
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C25H31NO2S/c1-19(2)15-18-25(16-9-4-10-17-25)24(28)26-21-13-7-8-14-22(21)29-23(27)20-11-5-3-6-12-20/h3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3,(H,26,28)
InChIKeyPAUVZWIHHQXRET-UHFFFAOYSA-N
XLogP6.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.94
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

1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 3-phenylprop-2-enethioate
CID 74007977
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] (2S)-2-acetamido-3-phenylpropanethioate
CID 59902913
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
[2-[(1-methylcyclohexanecarbonyl)amino]phenyl]sulfanylformic acid
CID 166817254
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate (CID 10364176) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate?
The InChIKey is PAUVZWIHHQXRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-19(2)15-18-25(16-9-4-10-17-25)24(28)26-21-13-7-8-14-22(21)29-23(27)20-11-5-3-6-12-20/h3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3,(H,26,28).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate has a molecular weight of 409.60 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate is sourced from PubChem (CID 10364176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).