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

C17H16FN3O2S — CID 4218868

IUPACN-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
SMILESCSc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O2S/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)
InChIKeyHRITVCUGXYFEMP-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.03
Rot. Bonds6

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

N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide (PubChem CID 4218868) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
PubChem CID4218868
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC NameN-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
SMILESCSc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN3O2S/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)
InChIKeyHRITVCUGXYFEMP-UHFFFAOYSA-N
XLogP3.03
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.03
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-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 5145902
N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 94847475
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
N-(4-fluorophenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 5004330
N'-[(4-fluorophenyl)methylideneamino]-N-propan-2-ylpropanediamide
CID 2251149
N'-[(4-fluorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 1101273
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471
N-(2-chlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]propanediamide
CID 3974770
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 6369097
methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 6300359
N-(4-fluorophenyl)-N'-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 5022696
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 5222623

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide (CID 4218868) is N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide is CSc1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
The InChIKey is HRITVCUGXYFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S/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-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide?
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide has a molecular weight of 345.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4218868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).