S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate

C23H28N2O2S — CID 22956213

IUPACS-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2cccnc2)CCCC1
InChIInChI=1S/C23H28N2O2S/c1-17(2)11-14-23(12-5-6-13-23)22(27)25-19-9-3-4-10-20(19)28-21(26)18-8-7-15-24-16-18/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H,25,27)
InChIKeyJRXLABVBRDETJI-UHFFFAOYSA-N
MW396.56 g/mol
LogP5.95
Rot. Bonds7

About S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate

S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate (PubChem CID 22956213) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
PubChem CID22956213
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
SMILESCC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2cccnc2)CCCC1
InChIInChI=1S/C23H28N2O2S/c1-17(2)11-14-23(12-5-6-13-23)22(27)25-19-9-3-4-10-20(19)28-21(26)18-8-7-15-24-16-18/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H,25,27)
InChIKeyJRXLABVBRDETJI-UHFFFAOYSA-N
XLogP5.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzenecarbothioate
CID 10364176
1-S,4-S-bis[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] benzene-1,4-dicarbothioate
CID 22956204
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288
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] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-phenylethanethioate
CID 157229739
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
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate
CID 87120913
N-(3,4-dichlorophenyl)-1-(3-methylbutyl)cyclopentane-1-carboxamide
CID 141114710

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate (CID 22956213) is S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate is CC(C)CCC1(C(=O)Nc2ccccc2SC(=O)c2cccnc2)CCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate?
The InChIKey is JRXLABVBRDETJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-17(2)11-14-23(12-5-6-13-23)22(27)25-19-9-3-4-10-20(19)28-21(26)18-8-7-15-24-16-18/h3-4,7-10,15-17H,5-6,11-14H2,1-2H3,(H,25,27).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate?
S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate has a molecular weight of 396.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate is sourced from PubChem (CID 22956213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).