3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide

C16H12ClN3O4S — CID 4508499

IUPAC3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H12ClN3O4S/c17-12-4-2-1-3-10(12)5-8-15(22)19-16(25)18-13-9-11(20(23)24)6-7-14(13)21/h1-9,21H,(H2,18,19,22,25)
InChIKeyUOXXNHKMCZMULS-UHFFFAOYSA-N
MW377.81 g/mol
LogP3.48
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide

3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 4508499) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
PubChem CID4508499
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H12ClN3O4S/c17-12-4-2-1-3-10(12)5-8-15(22)19-16(25)18-13-9-11(20(23)24)6-7-14(13)21/h1-9,21H,(H2,18,19,22,25)
InChIKeyUOXXNHKMCZMULS-UHFFFAOYSA-N
XLogP3.48
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

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
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 6235002
3-(2-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 2905603
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6133744
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 4629121
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4945787

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide (CID 4508499) is 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is UOXXNHKMCZMULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c17-12-4-2-1-3-10(12)5-8-15(22)19-16(25)18-13-9-11(20(23)24)6-7-14(13)21/h1-9,21H,(H2,18,19,22,25).
What are the key properties of 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?
3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 377.81 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4508499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).