(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide

C18H17NOS — CID 14869270

IUPAC(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide
SMILESC/C=C(\C)C(=O)N(C(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NOS/c1-3-14(2)17(20)19(16-12-8-5-9-13-16)18(21)15-10-6-4-7-11-15/h3-13H,1-2H3/b14-3+
InChIKeyYYUXFRFEDADCHU-LZWSPWQCSA-N
MW295.41 g/mol
LogP4.36
Rot. Bonds3

About (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide

(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide (PubChem CID 14869270) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide
PubChem CID14869270
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide
SMILESC/C=C(\C)C(=O)N(C(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NOS/c1-3-14(2)17(20)19(16-12-8-5-9-13-16)18(21)15-10-6-4-7-11-15/h3-13H,1-2H3/b14-3+
InChIKeyYYUXFRFEDADCHU-LZWSPWQCSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-methyl-N-(4-methylphenyl)-N-(2-oxo-2-phenylacetyl)but-2-enamide
CID 138968307
(E)-N,2-dimethyl-N-phenylbut-2-enamide
CID 10867125
benzoyl benzenecarboperoxoate;prop-1-ene
CID 163525367
amino(benzenecarbonothioyl)carbamic acid
CID 87614992
N-phenyl-N-(silylmethyl)benzenecarbothioamide
CID 164985077
N-(ethylcarbamothioyl)-N-phenylbenzamide
CID 57059223
1-but-2-en-2-yl-3-methyl-1-phenylthiourea
CID 144757027
N-(2-oxo-2-phenylacetyl)-N-phenylbenzamide
CID 11782445
2-(N-hydroxyanilino)-1-phenylethanone
CID 12025652
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
N-(4-acetylphenyl)-N-carbamothioylbenzamide
CID 141254851

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide?
The IUPAC name of (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide (CID 14869270) is (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide?
The canonical SMILES for (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide is C/C=C(\C)C(=O)N(C(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide?
The InChIKey is YYUXFRFEDADCHU-LZWSPWQCSA-N. The full InChI is InChI=1S/C18H17NOS/c1-3-14(2)17(20)19(16-12-8-5-9-13-16)18(21)15-10-6-4-7-11-15/h3-13H,1-2H3/b14-3+.
What are the key properties of (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide?
(E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide has a molecular weight of 295.41 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenecarbonothioyl)-2-methyl-N-phenylbut-2-enamide is sourced from PubChem (CID 14869270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).