(2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide

C13H14N2OS — CID 142007346

IUPAC(2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide
SMILESC=N/C(=C\C(=C)Sc1cccc(C)c1)C(N)=O
InChIInChI=1S/C13H14N2OS/c1-9-5-4-6-11(7-9)17-10(2)8-12(15-3)13(14)16/h4-8H,2-3H2,1H3,(H2,14,16)/b12-8-
InChIKeyHDGUQVIHHFGZEC-WQLSENKSSA-N
MW246.33 g/mol
LogP2.67
Rot. Bonds5

About (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide

(2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide (PubChem CID 142007346) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide
PubChem CID142007346
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name(2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide
SMILESC=N/C(=C\C(=C)Sc1cccc(C)c1)C(N)=O
InChIInChI=1S/C13H14N2OS/c1-9-5-4-6-11(7-9)17-10(2)8-12(15-3)13(14)16/h4-8H,2-3H2,1H3,(H2,14,16)/b12-8-
InChIKeyHDGUQVIHHFGZEC-WQLSENKSSA-N
XLogP2.67
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(methylideneamino)-4-(3-methylphenoxy)penta-2,4-dienamide
CID 142007343
(E)-3-(3-methylphenyl)sulfanylbut-2-enoic acid
CID 12638022
(3-methylphenyl)sulfanyl prop-2-enoate
CID 139627241
S-(3-methylphenyl) N-cyclopropylcarbamothioate
CID 54518553
(E)-2-(3-methylphenyl)but-2-enediamide
CID 174999639
1-(2,3-dimethylbut-3-en-2-ylsulfanyl)-3-methylbenzene;ethane
CID 90837156
S-(3-methylphenyl)thiohydroxylamine;pentahydrofluoride
CID 173046661
1-(3-methylphenyl)sulfanylpent-4-en-2-one
CID 66086575
2-[bis[(3-methylphenyl)sulfanyl]methylidene]propanedinitrile
CID 86186049
formic acid;1,3-xylene;hydrochloride
CID 143757587
1-methyl-3-(1-phenyl-2-sulfonylethenyl)sulfanylbenzene
CID 88728062
N-carbamoyl-2-(3-methylphenyl)sulfanylpropanamide
CID 47449269

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide?
The IUPAC name of (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide (CID 142007346) is (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide.
What is the SMILES notation for (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide?
The canonical SMILES for (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide is C=N/C(=C\C(=C)Sc1cccc(C)c1)C(N)=O.
What is the InChIKey of (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide?
The InChIKey is HDGUQVIHHFGZEC-WQLSENKSSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-5-4-6-11(7-9)17-10(2)8-12(15-3)13(14)16/h4-8H,2-3H2,1H3,(H2,14,16)/b12-8-.
What are the key properties of (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide?
(2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide has a molecular weight of 246.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(methylideneamino)-4-(3-methylphenyl)sulfanylpenta-2,4-dienamide is sourced from PubChem (CID 142007346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).