2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide

C17H18N2O3S — CID 9116492

IUPAC2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide
SMILESCSc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C17H18N2O3S/c1-11-10-15(12(2)22-11)17(21)19-18-16(20)9-6-13-4-7-14(23-3)8-5-13/h4-10H,1-3H3,(H,18,20)(H,19,21)/b9-6+
InChIKeyFJCZWVXKBGCZKT-RMKNXTFCSA-N
MW330.41 g/mol
LogP3.09
Rot. Bonds4

About 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide

2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide (PubChem CID 9116492) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide
PubChem CID9116492
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide
SMILESCSc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)cc1
InChIInChI=1S/C17H18N2O3S/c1-11-10-15(12(2)22-11)17(21)19-18-16(20)9-6-13-4-7-14(23-3)8-5-13/h4-10H,1-3H3,(H,18,20)(H,19,21)/b9-6+
InChIKeyFJCZWVXKBGCZKT-RMKNXTFCSA-N
XLogP3.09
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 71807011
N'-(2-methoxy-4-methylsulfanylbenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2677212
N'-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 25394281
N'-[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9468098
N'-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 2715711
2,5-dimethyl-N'-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 27668240
N'-[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 40723054
2,5-dimethyl-N'-[(E)-3-quinolin-8-ylprop-2-enoyl]furan-3-carbohydrazide
CID 51333730
2,5-dimethyl-N'-(2-methylbenzoyl)furan-3-carbohydrazide
CID 7808967
N'-benzoyl-2,5-dimethylfuran-3-carbohydrazide
CID 4808565
N'-(3,5-difluorobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 4808606
(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10827074

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide?
The IUPAC name of 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide (CID 9116492) is 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide.
What is the SMILES notation for 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide?
The canonical SMILES for 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide is CSc1ccc(/C=C/C(=O)NNC(=O)c2cc(C)oc2C)cc1.
What is the InChIKey of 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide?
The InChIKey is FJCZWVXKBGCZKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-10-15(12(2)22-11)17(21)19-18-16(20)9-6-13-4-7-14(23-3)8-5-13/h4-10H,1-3H3,(H,18,20)(H,19,21)/b9-6+.
What are the key properties of 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide?
2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide has a molecular weight of 330.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N'-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]furan-3-carbohydrazide is sourced from PubChem (CID 9116492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).