5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide

C16H23BrN2S — CID 114891991

IUPAC5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
SMILESCC(C)C1CCCCC1Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H23BrN2S/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(17)9-13(15)16(18)20/h7-10,12,14,19H,3-6H2,1-2H3,(H2,18,20)
InChIKeyJNFJHDKQMSMYBC-UHFFFAOYSA-N
MW355.35 g/mol
LogP4.71
Rot. Bonds4

About 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide

5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide (PubChem CID 114891991) has the molecular formula C16H23BrN2S and a molecular weight of 355.35 g/mol. Its IUPAC name is 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
PubChem CID114891991
Molecular FormulaC16H23BrN2S
Molecular Weight355.35 g/mol
Exact Mass354.08
IUPAC Name5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide
SMILESCC(C)C1CCCCC1Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C16H23BrN2S/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(17)9-13(15)16(18)20/h7-10,12,14,19H,3-6H2,1-2H3,(H2,18,20)
InChIKeyJNFJHDKQMSMYBC-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.71
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

5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701
4-bromo-2-[(2-ethylcyclohexyl)amino]benzenecarbothioamide
CID 114902918
5-bromo-2-[(4,4-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891836
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
5-bromo-2-[(3,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 114891973
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
5-bromo-2-[(1-propylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114891528
5-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzenecarbothioamide
CID 114891692
5-bromo-2-(propan-2-ylsulfonylamino)benzenecarbothioamide
CID 82704270

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide (CID 114891991) is 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide is CC(C)C1CCCCC1Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide?
The InChIKey is JNFJHDKQMSMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2S/c1-10(2)12-5-3-4-6-14(12)19-15-8-7-11(17)9-13(15)16(18)20/h7-10,12,14,19H,3-6H2,1-2H3,(H2,18,20).
What are the key properties of 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide?
5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide has a molecular weight of 355.35 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-propan-2-ylcyclohexyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).