N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

C14H10ClN3O4S — CID 3664359

IUPACN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1
InChIInChI=1S/C14H10ClN3O4S/c15-10-6-9(18(21)22)7-11(12(10)19)16-14(23)17-13(20)8-4-2-1-3-5-8/h1-7,19H,(H2,16,17,20,23)
InChIKeyRIGXBXPAOGDDIG-UHFFFAOYSA-N
MW351.77 g/mol
LogP3.08
Rot. Bonds3

About N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide

N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3664359) has the molecular formula C14H10ClN3O4S and a molecular weight of 351.77 g/mol. Its IUPAC name is N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID3664359
Molecular FormulaC14H10ClN3O4S
Molecular Weight351.77 g/mol
Exact Mass351.01
IUPAC NameN-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1
InChIInChI=1S/C14H10ClN3O4S/c15-10-6-9(18(21)22)7-11(12(10)19)16-14(23)17-13(20)8-4-2-1-3-5-8/h1-7,19H,(H2,16,17,20,23)
InChIKeyRIGXBXPAOGDDIG-UHFFFAOYSA-N
XLogP3.08
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide (CID 3664359) is N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1.
What is the InChIKey of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is RIGXBXPAOGDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4S/c15-10-6-9(18(21)22)7-11(12(10)19)16-14(23)17-13(20)8-4-2-1-3-5-8/h1-7,19H,(H2,16,17,20,23).
What are the key properties of N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 351.77 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3664359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).