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

C17H17BrN2S — CID 107277783

IUPAC2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H17BrN2S/c18-16-10-14(7-8-15(16)17(19)21)20-9-3-6-12-4-1-2-5-13(12)11-20/h1-2,4-5,7-8,10H,3,6,9,11H2,(H2,19,21)
InChIKeyVEEPIAXPWSYCMR-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.04
Rot. Bonds2

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

2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide (PubChem CID 107277783) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
PubChem CID107277783
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCc3ccccc3C2)cc1Br
InChIInChI=1S/C17H17BrN2S/c18-16-10-14(7-8-15(16)17(19)21)20-9-3-6-12-4-1-2-5-13(12)11-20/h1-2,4-5,7-8,10H,3,6,9,11H2,(H2,19,21)
InChIKeyVEEPIAXPWSYCMR-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
CID 62948137
2-bromo-4-thiomorpholin-4-ylbenzenecarbothioamide
CID 107277311
2-bromo-4-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 107277858
4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide
CID 107280604
2-bromo-4-(3-hydroxypyrrolidin-1-yl)benzenecarbothioamide
CID 107277757
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-bromo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzoic acid
CID 107282122
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
2-bromo-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 112736135
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-bromobenzenecarbothioamide
CID 107277408
4-bromo-5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 116735912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide (CID 107277783) is 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCc3ccccc3C2)cc1Br.
What is the InChIKey of 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
The InChIKey is VEEPIAXPWSYCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c18-16-10-14(7-8-15(16)17(19)21)20-9-3-6-12-4-1-2-5-13(12)11-20/h1-2,4-5,7-8,10H,3,6,9,11H2,(H2,19,21).
What are the key properties of 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide has a molecular weight of 361.31 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 107277783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).