N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide

C19H14N4O4S — CID 3138344

IUPACN-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)NNC(=O)c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N4O4S/c24-17(13-8-10-14(11-9-13)23(26)27)20-19(28)22-21-18(25)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,25)(H2,20,22,24,28)
InChIKeyJMSBWQFWXQGTCV-UHFFFAOYSA-N
MW394.41 g/mol
LogP2.70
Rot. Bonds3

About N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide

N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide (PubChem CID 3138344) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
PubChem CID3138344
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC NameN-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)NNC(=O)c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N4O4S/c24-17(13-8-10-14(11-9-13)23(26)27)20-19(28)22-21-18(25)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,25)(H2,20,22,24,28)
InChIKeyJMSBWQFWXQGTCV-UHFFFAOYSA-N
XLogP2.70
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.70
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

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
N-[(2-methyl-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2901479
N-[(2-bromo-4-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 22779174
2-(2-methylpropoxy)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4946165
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
N'-(4-phenylbenzoyl)naphthalene-1-carbohydrazide
CID 3127351
N-[3-[(4-nitrophenyl)carbamoyl]phenyl]naphthalene-1-carboxamide
CID 34636674

Frequently Asked Questions

What is the IUPAC name of N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide (CID 3138344) is N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)NNC(=O)c1cccc2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide?
The InChIKey is JMSBWQFWXQGTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c24-17(13-8-10-14(11-9-13)23(26)27)20-19(28)22-21-18(25)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H,21,25)(H2,20,22,24,28).
What are the key properties of N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide?
N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide has a molecular weight of 394.41 g/mol, XLogP of 2.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3138344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).