4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

C12H14BrN3OS — CID 114903189

IUPAC4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCNC(=O)CC1
InChIInChI=1S/C12H14BrN3OS/c13-8-1-2-9(12(14)18)10(7-8)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6H2,(H2,14,18)(H,15,17)
InChIKeyJRDICDDJYWVTMF-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.41
Rot. Bonds2

About 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide

4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (PubChem CID 114903189) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
PubChem CID114903189
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1N1CCNC(=O)CC1
InChIInChI=1S/C12H14BrN3OS/c13-8-1-2-9(12(14)18)10(7-8)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6H2,(H2,14,18)(H,15,17)
InChIKeyJRDICDDJYWVTMF-UHFFFAOYSA-N
XLogP1.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-yl)-4-bromobenzenecarbothioamide
CID 114902730
4-bromo-2-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 114902551
2-fluoro-6-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 79519577
4-bromo-2-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 114902704
4-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzenecarbothioamide
CID 114903342
1-[5-bromo-2-[(tert-butylamino)methyl]phenyl]-1,4-diazepan-5-one
CID 63069992
1-[4-(aminomethyl)-2-bromophenyl]-1,4-diazepan-5-one
CID 82795326
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
4-bromo-2-(4-tert-butylazepan-1-yl)benzenecarbothioamide
CID 114903272
2-methyl-4-(3-oxopiperazin-1-yl)benzenecarbothioamide
CID 81278447
6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carbothioamide
CID 64595479
4-bromo-2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)benzenecarbothioamide
CID 107799160

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide (CID 114903189) is 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1N1CCNC(=O)CC1.
What is the InChIKey of 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
The InChIKey is JRDICDDJYWVTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-8-1-2-9(12(14)18)10(7-8)16-5-3-11(17)15-4-6-16/h1-2,7H,3-6H2,(H2,14,18)(H,15,17).
What are the key properties of 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide?
4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide has a molecular weight of 328.24 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-oxo-1,4-diazepan-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).