N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide

C14H11N3O4S — CID 3470805

IUPACN-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O4S/c18-12-7-3-10(4-8-12)15-14(22)16-13(19)9-1-5-11(6-2-9)17(20)21/h1-8,18H,(H2,15,16,19,22)
InChIKeyPIZOSOYCIAYBRM-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.43
Rot. Bonds3

About N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide

N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 3470805) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID3470805
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC NameN-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11N3O4S/c18-12-7-3-10(4-8-12)15-14(22)16-13(19)9-1-5-11(6-2-9)17(20)21/h1-8,18H,(H2,15,16,19,22)
InChIKeyPIZOSOYCIAYBRM-UHFFFAOYSA-N
XLogP2.43
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 5153728
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
N-[(4-hydroxyphenyl)carbamothioyl]-4-methylbenzamide
CID 909226
3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2897427
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide (CID 3470805) is N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is PIZOSOYCIAYBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c18-12-7-3-10(4-8-12)15-14(22)16-13(19)9-1-5-11(6-2-9)17(20)21/h1-8,18H,(H2,15,16,19,22).
What are the key properties of N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 317.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3470805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).