3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide

C16H17N3OS — CID 6892655

IUPAC3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide
SMILESCc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H17N3OS/c1-13-4-6-15(7-5-13)21-10-8-16(20)19-18-12-14-3-2-9-17-11-14/h2-7,9,11-12H,8,10H2,1H3,(H,19,20)/b18-12+
InChIKeyBRNQZHWFBOKILG-LDADJPATSA-N
MW299.40 g/mol
LogP3.02
Rot. Bonds6

About 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide

3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide (PubChem CID 6892655) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide
PubChem CID6892655
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide
SMILESCc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1
InChIInChI=1S/C16H17N3OS/c1-13-4-6-15(7-5-13)21-10-8-16(20)19-18-12-14-3-2-9-17-11-14/h2-7,9,11-12H,8,10H2,1H3,(H,19,20)/b18-12+
InChIKeyBRNQZHWFBOKILG-LDADJPATSA-N
XLogP3.02
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide (CID 6892655) is 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide is Cc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide?
The InChIKey is BRNQZHWFBOKILG-LDADJPATSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-13-4-6-15(7-5-13)21-10-8-16(20)19-18-12-14-3-2-9-17-11-14/h2-7,9,11-12H,8,10H2,1H3,(H,19,20)/b18-12+.
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide?
3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide has a molecular weight of 299.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide is sourced from PubChem (CID 6892655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).