N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide

C17H16ClN3O2S — CID 5145902

IUPACN-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
SMILESCSc1ccc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-24-15-8-2-12(3-9-15)11-19-21-17(23)10-16(22)20-14-6-4-13(18)5-7-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyOZGLCNGWUPRGHK-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.54
Rot. Bonds6

About N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide

N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide (PubChem CID 5145902) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
PubChem CID5145902
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC NameN-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
SMILESCSc1ccc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-24-15-8-2-12(3-9-15)11-19-21-17(23)10-16(22)20-14-6-4-13(18)5-7-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKeyOZGLCNGWUPRGHK-UHFFFAOYSA-N
XLogP3.54
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methylsulfanylphenyl)acetamide
CID 139082262
N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 94847475
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
N'-[(4-chlorophenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 3985918
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 6369097
N-(3-chlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 689612
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
2-(4-chloroanilino)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 690289
N-(3,4-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 4571509
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide (CID 5145902) is N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide is CSc1ccc(C=NNC(=O)CC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The InChIKey is OZGLCNGWUPRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-24-15-8-2-12(3-9-15)11-19-21-17(23)10-16(22)20-14-6-4-13(18)5-7-14/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide has a molecular weight of 361.85 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5145902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).