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

C17H12N4O3S — CID 17176173

IUPAC(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#Cc1ccccc1NC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O3S/c18-11-13-5-1-2-7-15(13)19-17(25)20-16(22)9-8-12-4-3-6-14(10-12)21(23)24/h1-10H,(H2,19,20,22,25)/b9-8+
InChIKeyKIEQLOLRXRUVAP-CMDGGOBGSA-N
MW352.38 g/mol
LogP2.99
Rot. Bonds4

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

(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176173) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID17176173
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESN#Cc1ccccc1NC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N4O3S/c18-11-13-5-1-2-7-15(13)19-17(25)20-16(22)9-8-12-4-3-6-14(10-12)21(23)24/h1-10H,(H2,19,20,22,25)/b9-8+
InChIKeyKIEQLOLRXRUVAP-CMDGGOBGSA-N
XLogP2.99
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.99
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-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176240
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787
(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 2904522
N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 54781781
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176173) is (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is N#Cc1ccccc1NC(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is KIEQLOLRXRUVAP-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12N4O3S/c18-11-13-5-1-2-7-15(13)19-17(25)20-16(22)9-8-12-4-3-6-14(10-12)21(23)24/h1-10H,(H2,19,20,22,25)/b9-8+.
What are the key properties of (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 352.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).