N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide

C19H15N3O3S — CID 2901479

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H15N3O3S/c1-12-11-14(22(24)25)9-10-17(12)20-19(26)21-18(23)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H2,20,21,23,26)
InChIKeyGXPUVKBWHUKCMD-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.18
Rot. Bonds3

About N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 2901479) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID2901479
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H15N3O3S/c1-12-11-14(22(24)25)9-10-17(12)20-19(26)21-18(23)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H2,20,21,23,26)
InChIKeyGXPUVKBWHUKCMD-UHFFFAOYSA-N
XLogP4.18
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
CID 3138344
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
2-(naphthalene-1-carbonylamino)-4-nitrobenzoate
CID 6961900
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1342144
2-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634805
(2-methyl-4-nitrophenyl)thiourea
CID 3723044

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide (CID 2901479) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cccc2ccccc12.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is GXPUVKBWHUKCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-12-11-14(22(24)25)9-10-17(12)20-19(26)21-18(23)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H2,20,21,23,26).
What are the key properties of N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 2901479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).