3-chloro-4-[(thian-4-ylamino)methyl]benzamide

C13H17ClN2OS — CID 102665132

IUPAC3-chloro-4-[(thian-4-ylamino)methyl]benzamide
SMILESNC(=O)c1ccc(CNC2CCSCC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2OS/c14-12-7-9(13(15)17)1-2-10(12)8-16-11-3-5-18-6-4-11/h1-2,7,11,16H,3-6,8H2,(H2,15,17)
InChIKeyRAMLHACHWCFKMU-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.42
Rot. Bonds4

About 3-chloro-4-[(thian-4-ylamino)methyl]benzamide

3-chloro-4-[(thian-4-ylamino)methyl]benzamide (PubChem CID 102665132) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 3-chloro-4-[(thian-4-ylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(thian-4-ylamino)methyl]benzamide
PubChem CID102665132
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name3-chloro-4-[(thian-4-ylamino)methyl]benzamide
SMILESNC(=O)c1ccc(CNC2CCSCC2)c(Cl)c1
InChIInChI=1S/C13H17ClN2OS/c14-12-7-9(13(15)17)1-2-10(12)8-16-11-3-5-18-6-4-11/h1-2,7,11,16H,3-6,8H2,(H2,15,17)
InChIKeyRAMLHACHWCFKMU-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[(2-hydroxycyclohexyl)amino]methyl]benzamide
CID 102664438
N-[(2-chloro-4-fluorophenyl)methyl]thian-4-amine
CID 115732355
4-chloro-3-(thian-4-ylamino)benzamide
CID 43679588
3-chloro-4-[(1-cyclobutylethylamino)methyl]benzamide
CID 102665133
3-chloro-4-[[(2-methylcycloheptyl)amino]methyl]benzamide
CID 102664681
3-chloro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzamide
CID 106133041
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
3-[(thiolan-3-ylamino)methyl]benzamide
CID 43664732
3-fluoro-4-[[(4-methylcyclohexyl)amino]methyl]benzamide
CID 28579771
N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(thian-4-ylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(thian-4-ylamino)methyl]benzamide (CID 102665132) is 3-chloro-4-[(thian-4-ylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(thian-4-ylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(thian-4-ylamino)methyl]benzamide is NC(=O)c1ccc(CNC2CCSCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(thian-4-ylamino)methyl]benzamide?
The InChIKey is RAMLHACHWCFKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-12-7-9(13(15)17)1-2-10(12)8-16-11-3-5-18-6-4-11/h1-2,7,11,16H,3-6,8H2,(H2,15,17).
What are the key properties of 3-chloro-4-[(thian-4-ylamino)methyl]benzamide?
3-chloro-4-[(thian-4-ylamino)methyl]benzamide has a molecular weight of 284.81 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(thian-4-ylamino)methyl]benzamide is sourced from PubChem (CID 102665132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).