2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

C14H9Cl2N3O4S — CID 3517770

IUPAC2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2N3O4S/c15-7-1-3-9(10(16)5-7)13(21)18-14(24)17-11-6-8(19(22)23)2-4-12(11)20/h1-6,20H,(H2,17,18,21,24)
InChIKeyDCFDGBUSHRBZBV-UHFFFAOYSA-N
MW386.22 g/mol
LogP3.73
Rot. Bonds3

About 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3517770) has the molecular formula C14H9Cl2N3O4S and a molecular weight of 386.22 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID3517770
Molecular FormulaC14H9Cl2N3O4S
Molecular Weight386.22 g/mol
Exact Mass384.97
IUPAC Name2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2N3O4S/c15-7-1-3-9(10(16)5-7)13(21)18-14(24)17-11-6-8(19(22)23)2-4-12(11)20/h1-6,20H,(H2,17,18,21,24)
InChIKeyDCFDGBUSHRBZBV-UHFFFAOYSA-N
XLogP3.73
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 3664359
3,5-dimethyl PIT-1
CID 4999938
2,4-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884638
2-chloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884879
2-chloro-N-{[(4-hydroxyphenyl)amino]carbonothioyl}benzamide
CID 968980
4-chloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4627357
2-chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 2905590
N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4471448
2-Chloro-2'-hydroxy-5'-nitrobenzanilide
CID 3492375
3,4-dichloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 4164667
1-(2,4-Dichloro-benzoyl)-3-(2-methoxy-5-nitro-phenyl)-urea
CID 11717932
N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4202308

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide (CID 3517770) is 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is DCFDGBUSHRBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4S/c15-7-1-3-9(10(16)5-7)13(21)18-14(24)17-11-6-8(19(22)23)2-4-12(11)20/h1-6,20H,(H2,17,18,21,24).
What are the key properties of 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 386.22 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3517770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).