4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide

C17H17BrN2S — CID 114903311

IUPAC4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCCc2ccccc21
InChIInChI=1S/C17H17BrN2S/c18-13-8-9-14(17(19)21)16(11-13)20-10-4-3-6-12-5-1-2-7-15(12)20/h1-2,5,7-9,11H,3-4,6,10H2,(H2,19,21)
InChIKeyHMKHXLHHIBSZQZ-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.56
Rot. Bonds2

About 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide

4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide (PubChem CID 114903311) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
PubChem CID114903311
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCCCc2ccccc21
InChIInChI=1S/C17H17BrN2S/c18-13-8-9-14(17(19)21)16(11-13)20-10-4-3-6-12-5-1-2-7-15(12)20/h1-2,5,7-9,11H,3-4,6,10H2,(H2,19,21)
InChIKeyHMKHXLHHIBSZQZ-UHFFFAOYSA-N
XLogP4.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-2,3-difluorobenzenecarbothioamide
CID 107934465
2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
CID 81306234
2-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarboximidamide
CID 81268399
2-amino-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzoic acid
CID 115546412
5-bromo-2-(4-methyl-2,3-dihydroquinoxalin-1-yl)benzenecarbothioamide
CID 114891800
(4-bromo-2-sulfanylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 107031391
4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide
CID 114903605
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421891
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-bromobenzenecarbothioamide
CID 114903052
(1R)-1-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)phenyl]ethanamine
CID 79009222

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide (CID 114903311) is 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1N1CCCCc2ccccc21.
What is the InChIKey of 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide?
The InChIKey is HMKHXLHHIBSZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c18-13-8-9-14(17(19)21)16(11-13)20-10-4-3-6-12-5-1-2-7-15(12)20/h1-2,5,7-9,11H,3-4,6,10H2,(H2,19,21).
What are the key properties of 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide?
4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide has a molecular weight of 361.31 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).