(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide

C13H10N4O3S2 — CID 17187147

IUPAC(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1nccs1
InChIInChI=1S/C13H10N4O3S2/c18-11(15-12(21)16-13-14-7-8-22-13)6-3-9-1-4-10(5-2-9)17(19)20/h1-8H,(H2,14,15,16,18,21)/b6-3+
InChIKeyDLGUGJXJNGQTER-ZZXKWVIFSA-N
MW334.38 g/mol
LogP2.58
Rot. Bonds4

About (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide (PubChem CID 17187147) has the molecular formula C13H10N4O3S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
PubChem CID17187147
Molecular FormulaC13H10N4O3S2
Molecular Weight334.38 g/mol
Exact Mass334.02
IUPAC Name(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1nccs1
InChIInChI=1S/C13H10N4O3S2/c18-11(15-12(21)16-13-14-7-8-22-13)6-3-9-1-4-10(5-2-9)17(19)20/h1-8H,(H2,14,15,16,18,21)/b6-3+
InChIKeyDLGUGJXJNGQTER-ZZXKWVIFSA-N
XLogP2.58
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(Z)-3-phenyl-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide
CID 92527231
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
(E)-N-(methylcarbamothioyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17187248
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[(2-fluorophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187202
(E)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187128
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
CID 17187349
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
(E)-3-(4-nitrophenyl)-N-[(4-propoxyphenyl)carbamothioyl]prop-2-enamide
CID 17187257
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide (CID 17187147) is (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)Nc1nccs1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide?
The InChIKey is DLGUGJXJNGQTER-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H10N4O3S2/c18-11(15-12(21)16-13-14-7-8-22-13)6-3-9-1-4-10(5-2-9)17(19)20/h1-8H,(H2,14,15,16,18,21)/b6-3+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(1,3-thiazol-2-ylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 17187147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).