4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide

C15H21BrN2S — CID 114902918

IUPAC4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
SMILESCCC1CCCCC1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C15H21BrN2S/c1-2-10-5-3-4-6-13(10)18-14-9-11(16)7-8-12(14)15(17)19/h7-10,13,18H,2-6H2,1H3,(H2,17,19)
InChIKeyYAMSRXANFBYRTK-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.46
Rot. Bonds4

About 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide

4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 114902918) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
PubChem CID114902918
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
SMILESCCC1CCCCC1Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C15H21BrN2S/c1-2-10-5-3-4-6-13(10)18-14-9-11(16)7-8-12(14)15(17)19/h7-10,13,18H,2-6H2,1H3,(H2,17,19)
InChIKeyYAMSRXANFBYRTK-UHFFFAOYSA-N
XLogP4.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.46
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-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
CID 55224049
5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
CID 114891991
2-amino-4-bromo-N-(2-ethylcyclohexyl)benzamide
CID 79714631
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
2-(5-bromo-2-carbamoylanilino)cyclohexane-1-carboxylic acid
CID 114901058
4-methyl-2-[(2-methylcyclohexyl)amino]benzenecarbothioamide
CID 62307855
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
CID 107798584
2-[(3-ethyl-2-methylcyclopentyl)amino]-4-methoxybenzenecarbothioamide
CID 81306521
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
4-bromo-2-[(2-methylcycloheptyl)amino]benzoic acid
CID 114907423

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide (CID 114902918) is 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide is CCC1CCCCC1Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is YAMSRXANFBYRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-2-10-5-3-4-6-13(10)18-14-9-11(16)7-8-12(14)15(17)19/h7-10,13,18H,2-6H2,1H3,(H2,17,19).
What are the key properties of 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide?
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 341.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114902918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).