6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide

C19H15N3O4S — CID 59937378

IUPAC6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide
SMILESCc1c(O)ccc2cc(C(=O)NC(=S)Nc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C19H15N3O4S/c1-11-16-7-5-13(9-12(16)6-8-17(11)23)18(24)21-19(27)20-14-3-2-4-15(10-14)22(25)26/h2-10,23H,1H3,(H2,20,21,24,27)
InChIKeyDKYMJBMHQGAGJF-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.89
Rot. Bonds3

About 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide

6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide (PubChem CID 59937378) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide
PubChem CID59937378
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide
SMILESCc1c(O)ccc2cc(C(=O)NC(=S)Nc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C19H15N3O4S/c1-11-16-7-5-13(9-12(16)6-8-17(11)23)18(24)21-19(27)20-14-3-2-4-15(10-14)22(25)26/h2-10,23H,1H3,(H2,20,21,24,27)
InChIKeyDKYMJBMHQGAGJF-UHFFFAOYSA-N
XLogP3.89
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.89
H-Bond Donors ≤ 53
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

4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]phenyl]carbamothioyl]-5,6-dimethylnaphthalene-2-carboxamide
CID 54401142
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide (CID 59937378) is 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide is Cc1c(O)ccc2cc(C(=O)NC(=S)Nc3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is DKYMJBMHQGAGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-11-16-7-5-13(9-12(16)6-8-17(11)23)18(24)21-19(27)20-14-3-2-4-15(10-14)22(25)26/h2-10,23H,1H3,(H2,20,21,24,27).
What are the key properties of 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide?
6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 381.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 59937378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).