N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide

C15H12N4O5S — CID 5089043

IUPACN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIInChI=1S/C15H12N4O5S/c20-12-7-3-10(4-8-12)14(22)17-18-15(25)16-13(21)9-1-5-11(6-2-9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25)
InChIKeyBSJZNEBKGNNETB-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.25
Rot. Bonds3

About N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide (PubChem CID 5089043) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
PubChem CID5089043
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC NameN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
SMILESO=C(NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1
InChIInChI=1S/C15H12N4O5S/c20-12-7-3-10(4-8-12)14(22)17-18-15(25)16-13(21)9-1-5-11(6-2-9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25)
InChIKeyBSJZNEBKGNNETB-UHFFFAOYSA-N
XLogP1.25
TPSA133.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
N-[(naphthalene-1-carbonylamino)carbamothioyl]-4-nitrobenzamide
CID 3138344
2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4937128
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 5153728
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533

Frequently Asked Questions

What is the IUPAC name of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide (CID 5089043) is N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide is O=C(NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1.
What is the InChIKey of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
The InChIKey is BSJZNEBKGNNETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c20-12-7-3-10(4-8-12)14(22)17-18-15(25)16-13(21)9-1-5-11(6-2-9)19(23)24/h1-8,20H,(H,17,22)(H2,16,18,21,25).
What are the key properties of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide?
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide has a molecular weight of 360.35 g/mol, XLogP of 1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 5089043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).