S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate

C27H35NO2S — CID 22956297

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
SMILESCc1cccc(C)c1C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C27H35NO2S/c1-19(2)15-18-27(16-8-5-9-17-27)26(30)28-22-13-6-7-14-23(22)31-25(29)24-20(3)11-10-12-21(24)4/h6-7,10-14,19H,5,8-9,15-18H2,1-4H3,(H,28,30)
InChIKeyCZFWBBYXENKYTK-UHFFFAOYSA-N
MW437.65 g/mol
LogP7.56
Rot. Bonds7

About S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate (PubChem CID 22956297) has the molecular formula C27H35NO2S and a molecular weight of 437.65 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
PubChem CID22956297
Molecular FormulaC27H35NO2S
Molecular Weight437.65 g/mol
Exact Mass437.24
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
SMILESCc1cccc(C)c1C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C27H35NO2S/c1-19(2)15-18-27(16-8-5-9-17-27)26(30)28-22-13-6-7-14-23(22)31-25(29)24-20(3)11-10-12-21(24)4/h6-7,10-14,19H,5,8-9,15-18H2,1-4H3,(H,28,30)
InChIKeyCZFWBBYXENKYTK-UHFFFAOYSA-N
XLogP7.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 57.56
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)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
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-phenylethanethioate
CID 157229739
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
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
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
S-[2-[(1-methylcyclohexanecarbonyl)amino]phenyl] 1-methylcyclohexane-1-carbothioate
CID 22956219
S-[3-fluoro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,2-dimethylpropanethioate
CID 150398128
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate (CID 22956297) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate is Cc1cccc(C)c1C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate?
The InChIKey is CZFWBBYXENKYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO2S/c1-19(2)15-18-27(16-8-5-9-17-27)26(30)28-22-13-6-7-14-23(22)31-25(29)24-20(3)11-10-12-21(24)4/h6-7,10-14,19H,5,8-9,15-18H2,1-4H3,(H,28,30).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate has a molecular weight of 437.65 g/mol, XLogP of 7.56, 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] 2,6-dimethylbenzenecarbothioate is sourced from PubChem (CID 22956297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).