1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea

C14H10Cl2N4O4S — CID 9096982

IUPAC1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C14H10Cl2N4O4S/c15-7-1-4-12(21)9(5-7)13(22)18-19-14(25)17-11-6-8(20(23)24)2-3-10(11)16/h1-6,21H,(H,18,22)(H2,17,19,25)
InChIKeyGFBRAMMVMPNOEG-UHFFFAOYSA-N
MW401.23 g/mol
LogP3.24
Rot. Bonds3

About 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea

1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea (PubChem CID 9096982) has the molecular formula C14H10Cl2N4O4S and a molecular weight of 401.23 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
PubChem CID9096982
Molecular FormulaC14H10Cl2N4O4S
Molecular Weight401.23 g/mol
Exact Mass399.98
IUPAC Name1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
SMILESO=C(NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C14H10Cl2N4O4S/c15-7-1-4-12(21)9(5-7)13(22)18-19-14(25)17-11-6-8(20(23)24)2-3-10(11)16/h1-6,21H,(H,18,22)(H2,17,19,25)
InChIKeyGFBRAMMVMPNOEG-UHFFFAOYSA-N
XLogP3.24
TPSA116.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
1-[(3-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8730969
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
5-chloro-N-(2-chloro-4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-hydroxybenzamide
CID 71312570
5-chloro-2-hydroxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 828117
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
CID 3966361
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
2-aminoethanol;5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide
CID 14992
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
1-(2-chloro-5-nitrophenyl)-3-(3,5-dimethylanilino)thiourea
CID 8786441
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 9096936
2-chloro-N-[(2S)-1-[2-(5-chloro-2-hydroxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55936923

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
The IUPAC name of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea (CID 9096982) is 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
The canonical SMILES for 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea is O=C(NNC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1cc(Cl)ccc1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
The InChIKey is GFBRAMMVMPNOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4O4S/c15-7-1-4-12(21)9(5-7)13(22)18-19-14(25)17-11-6-8(20(23)24)2-3-10(11)16/h1-6,21H,(H,18,22)(H2,17,19,25).
What are the key properties of 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea?
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea has a molecular weight of 401.23 g/mol, XLogP of 3.24, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea is sourced from PubChem (CID 9096982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).