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

C16H13N3O3S — CID 5348629

IUPAC(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O3S/c20-15(11-6-12-4-2-1-3-5-12)18-16(23)17-13-7-9-14(10-8-13)19(21)22/h1-11H,(H2,17,18,20,23)/b11-6+
InChIKeyROKINCLEYSSORV-IZZDOVSWSA-N
MW327.37 g/mol
LogP3.12
Rot. Bonds4

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

(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 5348629) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID5348629
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O3S/c20-15(11-6-12-4-2-1-3-5-12)18-16(23)17-13-7-9-14(10-8-13)19(21)22/h1-11H,(H2,17,18,20,23)/b11-6+
InChIKeyROKINCLEYSSORV-IZZDOVSWSA-N
XLogP3.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-nitrophenyl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 17187106
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 5348629) is (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is ROKINCLEYSSORV-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15(11-6-12-4-2-1-3-5-12)18-16(23)17-13-7-9-14(10-8-13)19(21)22/h1-11H,(H2,17,18,20,23)/b11-6+.
What are the key properties of (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 327.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).