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

C25H36Cl2N2O2S — CID 22956330

IUPACS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C2CCN(C)CC2)CCCCC1
InChIInChI=1S/C25H36Cl2N2O2S/c1-17(2)7-12-25(10-5-4-6-11-25)24(31)28-21-15-19(26)20(27)16-22(21)32-23(30)18-8-13-29(3)14-9-18/h15-18H,4-14H2,1-3H3,(H,28,31)
InChIKeyGCTPNKLGAYTVMP-UHFFFAOYSA-N
MW499.55 g/mol
LogP7.28
Rot. Bonds7

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

S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate (PubChem CID 22956330) has the molecular formula C25H36Cl2N2O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate.

Molecular Properties

Compound NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
PubChem CID22956330
Molecular FormulaC25H36Cl2N2O2S
Molecular Weight499.55 g/mol
Exact Mass498.19
IUPAC NameS-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
SMILESCC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C2CCN(C)CC2)CCCCC1
InChIInChI=1S/C25H36Cl2N2O2S/c1-17(2)7-12-25(10-5-4-6-11-25)24(31)28-21-15-19(26)20(27)16-22(21)32-23(30)18-8-13-29(3)14-9-18/h15-18H,4-14H2,1-3H3,(H,28,31)
InChIKeyGCTPNKLGAYTVMP-UHFFFAOYSA-N
XLogP7.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 57.28
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-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] propanethioate
CID 22956361
(E)-but-2-enedioic acid;S-[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate
CID 162312897
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] pyridine-3-carbothioate;hydrochloride
CID 162334288
N-(3,4-dichlorophenyl)-1-(3-methylbutyl)cyclopentane-1-carboxamide
CID 141114710
1-(3-methylbutyl)-N-[2-[[2-[[1-(3-methylbutyl)cyclopentanecarbonyl]amino]phenyl]disulfanyl]phenyl]cyclopentane-1-carboxamide
CID 11955309
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
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)cyclohexanecarbonyl]amino]phenyl] 2,6-dimethylbenzenecarbothioate
CID 22956297
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
CID 20736345
S-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] cyclohept-4-ene-1-carbothioate
CID 162474079

Frequently Asked Questions

What is the IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
The IUPAC name of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate (CID 22956330) is S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate.
What is the SMILES notation for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
The canonical SMILES for S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate is CC(C)CCC1(C(=O)Nc2cc(Cl)c(Cl)cc2SC(=O)C2CCN(C)CC2)CCCCC1.
What is the InChIKey of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
The InChIKey is GCTPNKLGAYTVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36Cl2N2O2S/c1-17(2)7-12-25(10-5-4-6-11-25)24(31)28-21-15-19(26)20(27)16-22(21)32-23(30)18-8-13-29(3)14-9-18/h15-18H,4-14H2,1-3H3,(H,28,31).
What are the key properties of S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate?
S-[4,5-dichloro-2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 1-methylpiperidine-4-carbothioate has a molecular weight of 499.55 g/mol, XLogP of 7.28, 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] 1-methylpiperidine-4-carbothioate is sourced from PubChem (CID 22956330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).