2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide

C15H21ClN2S — CID 64750192

IUPAC2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide
SMILESCCC1CCCC(Nc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C15H21ClN2S/c1-2-10-5-3-6-11(9-10)18-13-8-4-7-12(16)14(13)15(17)19/h4,7-8,10-11,18H,2-3,5-6,9H2,1H3,(H2,17,19)
InChIKeyZZWOBNPGDRWXEJ-UHFFFAOYSA-N
MW296.87 g/mol
LogP4.35
Rot. Bonds4

About 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide

2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 64750192) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide
PubChem CID64750192
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide
SMILESCCC1CCCC(Nc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C15H21ClN2S/c1-2-10-5-3-6-11(9-10)18-13-8-4-7-12(16)14(13)15(17)19/h4,7-8,10-11,18H,2-3,5-6,9H2,1H3,(H2,17,19)
InChIKeyZZWOBNPGDRWXEJ-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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

2-chloro-6-[(1-ethylpiperidin-3-yl)amino]benzenecarbothioamide
CID 62496167
2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
CID 114123377
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
2-chloro-6-(2-cyclopentylethylamino)benzenecarbothioamide
CID 62496318
3-[(3-ethylcyclohexyl)amino]pyrazine-2-carbothioamide
CID 64749813
5-[(3-ethylcyclohexyl)amino]pyridine-2-carbothioamide
CID 115488665
2,5-dichloro-N-(3-ethylcyclohexyl)-4-methylaniline
CID 104726174
6-chloro-N-(3-ethylcyclohexyl)pyridin-2-amine
CID 64744124
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
4-N-(3-ethylcyclohexyl)quinoline-4,8-diamine
CID 83060747
2-chloro-6-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 62496502

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide (CID 64750192) is 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide is CCC1CCCC(Nc2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is ZZWOBNPGDRWXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-2-10-5-3-6-11(9-10)18-13-8-4-7-12(16)14(13)15(17)19/h4,7-8,10-11,18H,2-3,5-6,9H2,1H3,(H2,17,19).
What are the key properties of 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide?
2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-ethylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 64750192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).