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

C15H21BrN2S — CID 114903210

IUPAC4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C15H21BrN2S/c1-10-2-4-11(5-3-10)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)
InChIKeyXJBXVOWKTGQEDT-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.32
Rot. Bonds4

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

4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide (PubChem CID 114903210) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
PubChem CID114903210
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
SMILESCC1CCC(CNc2cc(Br)ccc2C(N)=S)CC1
InChIInChI=1S/C15H21BrN2S/c1-10-2-4-11(5-3-10)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)
InChIKeyXJBXVOWKTGQEDT-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

4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
4-bromo-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114902832
3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114891394
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 63243559
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
4-bromo-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192846
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide (CID 114903210) is 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide is CC1CCC(CNc2cc(Br)ccc2C(N)=S)CC1.
What is the InChIKey of 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
The InChIKey is XJBXVOWKTGQEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-10-2-4-11(5-3-10)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-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide?
4-bromo-2-[(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 4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114903210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).