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

C19H19N3O4S — CID 17187257

IUPAC(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O4S/c1-2-13-26-17-10-6-15(7-11-17)20-19(27)21-18(23)12-5-14-3-8-16(9-4-14)22(24)25/h3-12H,2,13H2,1H3,(H2,20,21,23,27)/b12-5+
InChIKeyUAOPKLJAEPKWBU-LFYBBSHMSA-N
MW385.45 g/mol
LogP3.91
Rot. Bonds7

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

(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17187257) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID17187257
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
SMILESCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O4S/c1-2-13-26-17-10-6-15(7-11-17)20-19(27)21-18(23)12-5-14-3-8-16(9-4-14)22(24)25/h3-12H,2,13H2,1H3,(H2,20,21,23,27)/b12-5+
InChIKeyUAOPKLJAEPKWBU-LFYBBSHMSA-N
XLogP3.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187254
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
(E)-3-(4-ethoxyphenyl)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17227509
(E)-3-(4-nitrophenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 8828153
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 613031

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide (CID 17187257) is (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide is CCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is UAOPKLJAEPKWBU-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-2-13-26-17-10-6-15(7-11-17)20-19(27)21-18(23)12-5-14-3-8-16(9-4-14)22(24)25/h3-12H,2,13H2,1H3,(H2,20,21,23,27)/b12-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 385.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17187257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).