S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride

C24H29Cl3N2O2S — CID 162334288

IUPACS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)c2cccnc2)CCCCC1.Cl
InChIInChI=1S/C24H28Cl2N2O2S.ClH/c1-16(2)8-11-24(9-4-3-5-10-24)23(30)28-20-13-18(25)19(26)14-21(20)31-22(29)17-7-6-12-27-15-17;/h6-7,12-16H,3-5,8-11H2,1-2H3,(H,28,30);1H
InChIKeyZWETXSKDCSTTOV-UHFFFAOYSA-N
MW515.93 g/mol
LogP8.07
Rot. Bonds7

About S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride

S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride (PubChem CID 162334288) has the molecular formula C24H29Cl3N2O2S and a molecular weight of 515.93 g/mol. Its IUPAC name is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride.

Molecular Properties

Compound NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
PubChem CID162334288
Molecular FormulaC24H29Cl3N2O2S
Molecular Weight515.93 g/mol
Exact Mass514.10
IUPAC NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)c2cccnc2)CCCCC1.Cl
InChIInChI=1S/C24H28Cl2N2O2S.ClH/c1-16(2)8-11-24(9-4-3-5-10-24)23(30)28-20-13-18(25)19(26)14-21(20)31-22(29)17-7-6-12-27-15-17;/h6-7,12-16H,3-5,8-11H2,1-2H3,(H,28,30);1H
InChIKeyZWETXSKDCSTTOV-UHFFFAOYSA-N
XLogP8.07
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 58.07
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)cyclopentanecarbonyl]amino]phenyl] pyridine-3-carbothioate
CID 22956213
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
CID 22956361
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] 1-methylpiperidine-4-carbothioate
CID 22956330
N-(3,4-dichlorophenyl)-1-(3-methylbutyl)cyclopentane-1-carboxamide
CID 141114710
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
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-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-[4,5-dichloro-2-[(1-methylcyclohexanecarbonyl)amino]phenyl] (2S)-2-amino-3-phenylpropanethioate;hydrochloride
CID 162328297

Frequently Asked Questions

What is the IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride?
The IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride (CID 162334288) is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride.
What is the SMILES notation for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride?
The canonical SMILES for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride is CC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)c2cccnc2)CCCCC1.Cl.
What is the InChIKey of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride?
The InChIKey is ZWETXSKDCSTTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2S.ClH/c1-16(2)8-11-24(9-4-3-5-10-24)23(30)28-20-13-18(25)19(26)14-21(20)31-22(29)17-7-6-12-27-15-17;/h6-7,12-16H,3-5,8-11H2,1-2H3,(H,28,30);1H.
What are the key properties of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride?
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride has a molecular weight of 515.93 g/mol, XLogP of 8.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride is sourced from PubChem (CID 162334288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).