3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide

C17H23BrN2S — CID 82787613

IUPAC3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide
SMILESCC12CCC(C1)C(C)(C)C2Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C17H23BrN2S/c1-16(2)11-6-7-17(3,9-11)15(16)20-13-5-4-10(14(19)21)8-12(13)18/h4-5,8,11,15,20H,6-7,9H2,1-3H3,(H2,19,21)
InChIKeyHVUWIBQGXPYVOE-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.71
Rot. Bonds3

About 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide

3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide (PubChem CID 82787613) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide
PubChem CID82787613
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide
SMILESCC12CCC(C1)C(C)(C)C2Nc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C17H23BrN2S/c1-16(2)11-6-7-17(3,9-11)15(16)20-13-5-4-10(14(19)21)8-12(13)18/h4-5,8,11,15,20H,6-7,9H2,1-3H3,(H2,19,21)
InChIKeyHVUWIBQGXPYVOE-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-4-carbothioamide
CID 114767729
(1R,4S)-N-(4-bromo-2-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400266
3-bromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pyridin-4-amine
CID 113452035
(1R,4S)-N-(2-bromo-5-chlorophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400922
(1R,4S)-N-(2-bromo-5-chloro-4-methylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 104723006
2-methyl-3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]benzamide
CID 115400523
(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 115400729
4-bromo-1-N,1-N-dimethyl-2-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzene-1,2-diamine
CID 115400614
(1R,4S)-N-(3-bromophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 113302678
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
N-(4-bromo-3,5-dimethylphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 107572143
3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide (CID 82787613) is 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide is CC12CCC(C1)C(C)(C)C2Nc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide?
The InChIKey is HVUWIBQGXPYVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-16(2)11-6-7-17(3,9-11)15(16)20-13-5-4-10(14(19)21)8-12(13)18/h4-5,8,11,15,20H,6-7,9H2,1-3H3,(H2,19,21).
What are the key properties of 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide?
3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide has a molecular weight of 367.36 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenecarbothioamide is sourced from PubChem (CID 82787613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).