4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide

C15H21ClN2S — CID 55225378

IUPAC4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCCCC1CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C15H21ClN2S/c1-10-4-2-3-5-11(10)9-18-14-8-12(16)6-7-13(14)15(17)19/h6-8,10-11,18H,2-5,9H2,1H3,(H2,17,19)
InChIKeyFVKWFJKBDLMSME-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.21
Rot. Bonds4

About 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide

4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide (PubChem CID 55225378) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
PubChem CID55225378
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCCCC1CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C15H21ClN2S/c1-10-4-2-3-5-11(10)9-18-14-8-12(16)6-7-13(14)15(17)19/h6-8,10-11,18H,2-5,9H2,1H3,(H2,17,19)
InChIKeyFVKWFJKBDLMSME-UHFFFAOYSA-N
XLogP4.21
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-[(2-methylcyclohexyl)methyl]benzene-1,2-diamine
CID 55013528
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 63518518
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
CID 105418100
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
2-amino-5-chloro-N-[(2-methylcyclohexyl)methyl]benzamide
CID 55013606

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide (CID 55225378) is 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide is CC1CCCCC1CNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide?
The InChIKey is FVKWFJKBDLMSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-10-4-2-3-5-11(10)9-18-14-8-12(16)6-7-13(14)15(17)19/h6-8,10-11,18H,2-5,9H2,1H3,(H2,17,19).
What are the key properties of 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide?
4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 55225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).