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

C22H25N3O4S — CID 17187254

IUPAC(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-3-4-5-16-29-20-13-9-18(10-14-20)23-22(30)24-21(26)15-8-17-6-11-19(12-7-17)25(27)28/h6-15H,2-5,16H2,1H3,(H2,23,24,26,30)/b15-8+
InChIKeyCVOJSASNFISBFC-OVCLIPMQSA-N
MW427.53 g/mol
LogP5.08
Rot. Bonds10

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

(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 17187254) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID17187254
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-3-4-5-16-29-20-13-9-18(10-14-20)23-22(30)24-21(26)15-8-17-6-11-19(12-7-17)25(27)28/h6-15H,2-5,16H2,1H3,(H2,23,24,26,30)/b15-8+
InChIKeyCVOJSASNFISBFC-OVCLIPMQSA-N
XLogP5.08
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.08
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)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176347
4-hexoxy-N'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 17187078
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-(4-hexoxyphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 4939379
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide (CID 17187254) is (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is CCCCCCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is CVOJSASNFISBFC-OVCLIPMQSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-3-4-5-16-29-20-13-9-18(10-14-20)23-22(30)24-21(26)15-8-17-6-11-19(12-7-17)25(27)28/h6-15H,2-5,16H2,1H3,(H2,23,24,26,30)/b15-8+.
What are the key properties of (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17187254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).