2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide

C15H21ClN2S — CID 55079558

IUPAC2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCC(N(C)c2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C15H21ClN2S/c1-10-5-3-6-11(9-10)18(2)13-8-4-7-12(16)14(13)15(17)19/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H2,17,19)
InChIKeyBXWBNVRQVKDDTO-UHFFFAOYSA-N
MW296.87 g/mol
LogP3.99
Rot. Bonds3

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

2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 55079558) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
PubChem CID55079558
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
SMILESCC1CCCC(N(C)c2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C15H21ClN2S/c1-10-5-3-6-11(9-10)18(2)13-8-4-7-12(16)14(13)15(17)19/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H2,17,19)
InChIKeyBXWBNVRQVKDDTO-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide (CID 55079558) is 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide is CC1CCCC(N(C)c2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is BXWBNVRQVKDDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-10-5-3-6-11(9-10)18(2)13-8-4-7-12(16)14(13)15(17)19/h4,7-8,10-11H,3,5-6,9H2,1-2H3,(H2,17,19).
What are the key properties of 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide?
2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55079558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).