1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea

C13H10ClN3O3S — CID 127594666

IUPAC1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H10ClN3O3S/c14-8-5-6-12(18)10(7-8)16-13(21)15-9-3-1-2-4-11(9)17(19)20/h1-7,18H,(H2,15,16,21)
InChIKeyNRHCAGBOYMGNKD-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.76
Rot. Bonds3

About 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea

1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea (PubChem CID 127594666) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
PubChem CID127594666
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C13H10ClN3O3S/c14-8-5-6-12(18)10(7-8)16-13(21)15-9-3-1-2-4-11(9)17(19)20/h1-7,18H,(H2,15,16,21)
InChIKeyNRHCAGBOYMGNKD-UHFFFAOYSA-N
XLogP3.76
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 135689879
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816563
2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 127074411
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
1-[(3,5-dichloro-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)thiourea
CID 11189914
1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
CID 87653917

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea (CID 127594666) is 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea is O=[N+]([O-])c1ccccc1NC(=S)Nc1cc(Cl)ccc1O.
What is the InChIKey of 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea?
The InChIKey is NRHCAGBOYMGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c14-8-5-6-12(18)10(7-8)16-13(21)15-9-3-1-2-4-11(9)17(19)20/h1-7,18H,(H2,15,16,21).
What are the key properties of 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea?
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea has a molecular weight of 323.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 127594666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).