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

C23H27N3O4S — CID 17176347

IUPAC(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCCCCOc1cccc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H27N3O4S/c1-2-3-4-5-6-15-30-21-12-8-10-19(17-21)24-23(31)25-22(27)14-13-18-9-7-11-20(16-18)26(28)29/h7-14,16-17H,2-6,15H2,1H3,(H2,24,25,27,31)/b14-13+
InChIKeyQPBWPKQUYBCXMK-BUHFOSPRSA-N
MW441.55 g/mol
LogP5.47
Rot. Bonds11

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

(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176347) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176347
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCCCCOc1cccc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H27N3O4S/c1-2-3-4-5-6-15-30-21-12-8-10-19(17-21)24-23(31)25-22(27)14-13-18-9-7-11-20(16-18)26(28)29/h7-14,16-17H,2-6,15H2,1H3,(H2,24,25,27,31)/b14-13+
InChIKeyQPBWPKQUYBCXMK-BUHFOSPRSA-N
XLogP5.47
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
CID 17094909
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
[3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl] acetate
CID 17341743
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176347) is (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is CCCCCCCOc1cccc(NC(=S)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is QPBWPKQUYBCXMK-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-3-4-5-6-15-30-21-12-8-10-19(17-21)24-23(31)25-22(27)14-13-18-9-7-11-20(16-18)26(28)29/h7-14,16-17H,2-6,15H2,1H3,(H2,24,25,27,31)/b14-13+.
What are the key properties of (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 441.55 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).