3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide

C15H14ClN3OS — CID 958832

IUPAC3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NN=Cc1ccccn1
InChIInChI=1S/C15H14ClN3OS/c16-12-4-6-14(7-5-12)21-10-8-15(20)19-18-11-13-3-1-2-9-17-13/h1-7,9,11H,8,10H2,(H,19,20)
InChIKeyWCSJMBURVMIXFB-UHFFFAOYSA-N
MW319.82 g/mol
LogP3.37
Rot. Bonds6

About 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide

3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide (PubChem CID 958832) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide
PubChem CID958832
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NN=Cc1ccccn1
InChIInChI=1S/C15H14ClN3OS/c16-12-4-6-14(7-5-12)21-10-8-15(20)19-18-11-13-3-1-2-9-17-13/h1-7,9,11H,8,10H2,(H,19,20)
InChIKeyWCSJMBURVMIXFB-UHFFFAOYSA-N
XLogP3.37
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfanyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 126151317
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
3-phenyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 6138310
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
2-(2,4-dichlorophenoxy)-N-(pyridin-2-ylmethylideneamino)acetamide
CID 639603
2-(2-chlorophenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5413877
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-2-ylmethylideneamino)acetamide
CID 1414553
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
3-(4-chlorophenyl)sulfanyl-N-[(E)-(3-methoxy-4-methylphenyl)methylideneamino]propanamide
CID 6321970
4-chloro-N-(pyridin-2-ylmethylideneamino)aniline
CID 78605778
3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
CID 2531077
4-(phenylsulfanylmethyl)-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5412791

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide (CID 958832) is 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide is O=C(CCSc1ccc(Cl)cc1)NN=Cc1ccccn1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide?
The InChIKey is WCSJMBURVMIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c16-12-4-6-14(7-5-12)21-10-8-15(20)19-18-11-13-3-1-2-9-17-13/h1-7,9,11H,8,10H2,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide has a molecular weight of 319.82 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(pyridin-2-ylmethylideneamino)propanamide is sourced from PubChem (CID 958832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).