3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

C13H16ClN3OS — CID 102666281

IUPAC3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c14-11-6-9(13(15)19)2-3-10(11)7-17-5-1-4-16-12(18)8-17/h2-3,6H,1,4-5,7-8H2,(H2,15,19)(H,16,18)
InChIKeyWPADEAWGJBAFCH-UHFFFAOYSA-N
MW297.81 g/mol
LogP1.30
Rot. Bonds3

About 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide

3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 102666281) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID102666281
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCCNC(=O)C2)c(Cl)c1
InChIInChI=1S/C13H16ClN3OS/c14-11-6-9(13(15)19)2-3-10(11)7-17-5-1-4-16-12(18)8-17/h2-3,6H,1,4-5,7-8H2,(H2,15,19)(H,16,18)
InChIKeyWPADEAWGJBAFCH-UHFFFAOYSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 51.30
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

3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-2-one
CID 106993818
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
2-(3-oxo-1,4-diazepan-1-yl)ethanethioamide
CID 65361002
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide (CID 102666281) is 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCCNC(=O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is WPADEAWGJBAFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c14-11-6-9(13(15)19)2-3-10(11)7-17-5-1-4-16-12(18)8-17/h2-3,6H,1,4-5,7-8H2,(H2,15,19)(H,16,18).
What are the key properties of 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide?
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 297.81 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).