3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide

C15H21BrN2S — CID 82804459

IUPAC3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C15H21BrN2S/c1-10-2-4-11(5-3-10)9-18-14-7-6-12(15(17)19)8-13(14)16/h6-8,10-11,18H,2-5,9H2,1H3,(H2,17,19)
InChIKeyILKWLHBBPNMYEI-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.32
Rot. Bonds4

About 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide

3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide (PubChem CID 82804459) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
PubChem CID82804459
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2ccc(C(N)=S)cc2Br)CC1
InChIInChI=1S/C15H21BrN2S/c1-10-2-4-11(5-3-10)9-18-14-7-6-12(15(17)19)8-13(14)16/h6-8,10-11,18H,2-5,9H2,1H3,(H2,17,19)
InChIKeyILKWLHBBPNMYEI-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
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

3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 63243559
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
2-bromo-N-(cyclopropylmethyl)-4-fluoroaniline
CID 43560333
ethyl 3-bromo-4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62656162
3-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
CID 82786519

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide (CID 82804459) is 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide is CC1CCC(CNc2ccc(C(N)=S)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The InChIKey is ILKWLHBBPNMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-10-2-4-11(5-3-10)9-18-14-7-6-12(15(17)19)8-13(14)16/h6-8,10-11,18H,2-5,9H2,1H3,(H2,17,19).
What are the key properties of 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide has a molecular weight of 341.32 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 82804459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).