(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

C20H18N4O3S — CID 43912068

IUPAC(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O3S/c21-13-4-14-23(15-17-5-2-1-3-6-17)20(28)22-19(25)12-9-16-7-10-18(11-8-16)24(26)27/h1-3,5-12H,4,14-15H2,(H,22,25,28)/b12-9+
InChIKeyOVZABGBNHHMQMT-FMIVXFBMSA-N
MW394.46 g/mol
LogP3.42
Rot. Bonds7

About (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 43912068) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID43912068
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N4O3S/c21-13-4-14-23(15-17-5-2-1-3-6-17)20(28)22-19(25)12-9-16-7-10-18(11-8-16)24(26)27/h1-3,5-12H,4,14-15H2,(H,22,25,28)/b12-9+
InChIKeyOVZABGBNHHMQMT-FMIVXFBMSA-N
XLogP3.42
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 54790301
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 54790638
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955
(E)-N-benzyl-N-[[4-(dimethylamino)phenyl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42706267
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053

Frequently Asked Questions

What is the IUPAC name of (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 43912068) is (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is N#CCCN(Cc1ccccc1)C(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is OVZABGBNHHMQMT-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H18N4O3S/c21-13-4-14-23(15-17-5-2-1-3-6-17)20(28)22-19(25)12-9-16-7-10-18(11-8-16)24(26)27/h1-3,5-12H,4,14-15H2,(H,22,25,28)/b12-9+.
What are the key properties of (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 394.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 43912068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).