N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide

C15H12ClN3O4S — CID 141486904

IUPACN-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(Cl)c([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C15H12ClN3O4S/c1-8-2-4-9(5-3-8)14(21)18-15(24)17-11-6-10(16)12(19(22)23)7-13(11)20/h2-7,20H,1H3,(H2,17,18,21,24)
InChIKeyIHNJPRFIYVZNSJ-UHFFFAOYSA-N
MW365.80 g/mol
LogP3.39
Rot. Bonds3

About N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide

N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 141486904) has the molecular formula C15H12ClN3O4S and a molecular weight of 365.80 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
PubChem CID141486904
Molecular FormulaC15H12ClN3O4S
Molecular Weight365.80 g/mol
Exact Mass365.02
IUPAC NameN-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(Cl)c([N+](=O)[O-])cc2O)cc1
InChIInChI=1S/C15H12ClN3O4S/c1-8-2-4-9(5-3-8)14(21)18-15(24)17-11-6-10(16)12(19(22)23)7-13(11)20/h2-7,20H,1H3,(H2,17,18,21,24)
InChIKeyIHNJPRFIYVZNSJ-UHFFFAOYSA-N
XLogP3.39
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 53.39
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-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
CID 17115403
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide (CID 141486904) is N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)c([N+](=O)[O-])cc2O)cc1.
What is the InChIKey of N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is IHNJPRFIYVZNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4S/c1-8-2-4-9(5-3-8)14(21)18-15(24)17-11-6-10(16)12(19(22)23)7-13(11)20/h2-7,20H,1H3,(H2,17,18,21,24).
What are the key properties of N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide?
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 365.80 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 141486904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).