N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide

C14H17N3O2S — CID 94847475

IUPACN'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1ccc(SC)cc1
InChIInChI=1S/C14H17N3O2S/c1-3-8-15-13(18)9-14(19)17-16-10-11-4-6-12(20-2)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,15,18)(H,17,19)/b16-10+
InChIKeyREENVMNIOHJTEP-MHWRWJLKSA-N
MW291.38 g/mol
LogP1.55
Rot. Bonds7

About N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide

N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide (PubChem CID 94847475) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
PubChem CID94847475
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)N/N=C/c1ccc(SC)cc1
InChIInChI=1S/C14H17N3O2S/c1-3-8-15-13(18)9-14(19)17-16-10-11-4-6-12(20-2)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,15,18)(H,17,19)/b16-10+
InChIKeyREENVMNIOHJTEP-MHWRWJLKSA-N
XLogP1.55
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.55
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 4161729
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
N,N'-bis[(4-methylsulfanylphenyl)methylideneamino]pentanediamide
CID 4990030
N-(3-methoxypropyl)-N'-[(Z)-(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 6369097
N-(4-chlorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 5145902
N'-[(3-methylphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 15945666
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 135698718
2-(4-methylsulfanylphenyl)-N-prop-2-enylacetamide
CID 110771195
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-methylsulfanylphenyl)acetamide
CID 139082262
2-(4-methoxyphenoxy)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 5426289
2-chloro-N-[2-[(2Z)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 6153463
1-[(4-methylsulfanylphenyl)methylideneamino]-3-phenylurea
CID 807471

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide (CID 94847475) is N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)N/N=C/c1ccc(SC)cc1.
What is the InChIKey of N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
The InChIKey is REENVMNIOHJTEP-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-8-15-13(18)9-14(19)17-16-10-11-4-6-12(20-2)7-5-11/h3-7,10H,1,8-9H2,2H3,(H,15,18)(H,17,19)/b16-10+.
What are the key properties of N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide?
N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide has a molecular weight of 291.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 94847475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).