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

C21H20N4O3S — CID 54790301

IUPAC(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#CCCN(CCc1ccccc1)C(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3S/c22-13-5-14-24(15-12-17-6-2-1-3-7-17)21(29)23-20(26)11-10-18-8-4-9-19(16-18)25(27)28/h1-4,6-11,16H,5,12,14-15H2,(H,23,26,29)/b11-10+
InChIKeyJVJSCIVQHIUUNJ-ZHACJKMWSA-N
MW408.48 g/mol
LogP3.47
Rot. Bonds8

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

(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 54790301) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID54790301
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#CCCN(CCc1ccccc1)C(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3S/c22-13-5-14-24(15-12-17-6-2-1-3-7-17)21(29)23-20(26)11-10-18-8-4-9-19(16-18)25(27)28/h1-4,6-11,16H,5,12,14-15H2,(H,23,26,29)/b11-10+
InChIKeyJVJSCIVQHIUUNJ-ZHACJKMWSA-N
XLogP3.47
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.47
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-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 54790638
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
2-phenylethyl 5-(3-nitrophenyl)-3-oxopent-4-enoate
CID 54104520
N-(2-benzylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4812357
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 102535057
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 54790667
(E)-3-(3-nitrophenyl)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 17176458

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 54790301) is (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is N#CCCN(CCc1ccccc1)C(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is JVJSCIVQHIUUNJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-13-5-14-24(15-12-17-6-2-1-3-7-17)21(29)23-20(26)11-10-18-8-4-9-19(16-18)25(27)28/h1-4,6-11,16H,5,12,14-15H2,(H,23,26,29)/b11-10+.
What are the key properties of (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 408.48 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 54790301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).