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

C22H17N3O4S — CID 17176168

IUPAC(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N3O4S/c26-21(14-9-16-5-4-6-18(15-16)25(27)28)24-22(30)23-17-10-12-20(13-11-17)29-19-7-2-1-3-8-19/h1-15H,(H2,23,24,26,30)/b14-9+
InChIKeyXPIKPRMOVNMHQH-NTEUORMPSA-N
MW419.46 g/mol
LogP4.91
Rot. Bonds6

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

(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17176168) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
PubChem CID17176168
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N3O4S/c26-21(14-9-16-5-4-6-18(15-16)25(27)28)24-22(30)23-17-10-12-20(13-11-17)29-19-7-2-1-3-8-19/h1-15H,(H2,23,24,26,30)/b14-9+
InChIKeyXPIKPRMOVNMHQH-NTEUORMPSA-N
XLogP4.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.91
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

3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
(E)-N-[(3-heptoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176347
N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 54781781
3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 4155009
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 1345336
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide (CID 17176168) is (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is XPIKPRMOVNMHQH-NTEUORMPSA-N. The full InChI is InChI=1S/C22H17N3O4S/c26-21(14-9-16-5-4-6-18(15-16)25(27)28)24-22(30)23-17-10-12-20(13-11-17)29-19-7-2-1-3-8-19/h1-15H,(H2,23,24,26,30)/b14-9+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 419.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17176168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).