3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide

C16H17N3OS — CID 2531077

IUPAC3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
SMILESCc1ccc(SCCC(=O)NN=Cc2ccncc2)cc1
InChIInChI=1S/C16H17N3OS/c1-13-2-4-15(5-3-13)21-11-8-16(20)19-18-12-14-6-9-17-10-7-14/h2-7,9-10,12H,8,11H2,1H3,(H,19,20)
InChIKeyGMNJBOKDBYNXAK-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.02
Rot. Bonds6

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

3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide (PubChem CID 2531077) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
PubChem CID2531077
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide
SMILESCc1ccc(SCCC(=O)NN=Cc2ccncc2)cc1
InChIInChI=1S/C16H17N3OS/c1-13-2-4-15(5-3-13)21-11-8-16(20)19-18-12-14-6-9-17-10-7-14/h2-7,9-10,12H,8,11H2,1H3,(H,19,20)
InChIKeyGMNJBOKDBYNXAK-UHFFFAOYSA-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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Related Compounds

N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126135356
N-[(4-methylphenyl)methylideneamino]-3-phenylsulfanylpropanamide
CID 762054
3-(4-methylphenyl)sulfanyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 126151317
3-(4-methylphenyl)sulfanyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 126126523
N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126137795
3-(4-methylphenyl)sulfanyl-N-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanamide
CID 126122043
2-[(Z)-[3-(4-methylphenyl)sulfanylpropanoylhydrazinylidene]methyl]benzoic acid
CID 126147425
N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 29172527
N-[(E)-pyridin-4-ylmethylideneamino]hexadecanamide
CID 45055038
N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126126416
4-[(E)-[[2-(4-methylphenyl)sulfanylacetyl]hydrazinylidene]methyl]benzoic acid
CID 19208851
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide (CID 2531077) is 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide is Cc1ccc(SCCC(=O)NN=Cc2ccncc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide?
The InChIKey is GMNJBOKDBYNXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-13-2-4-15(5-3-13)21-11-8-16(20)19-18-12-14-6-9-17-10-7-14/h2-7,9-10,12H,8,11H2,1H3,(H,19,20).
What are the key properties of 3-(4-methylphenyl)sulfanyl-N-(pyridin-4-ylmethylideneamino)propanamide?
3-(4-methylphenyl)sulfanyl-N-(pyridin-4-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-(pyridin-4-ylmethylideneamino)propanamide is sourced from PubChem (CID 2531077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).