1-(4-nitroanilino)-3-phenylthiourea

C13H12N4O2S — CID 4230055

IUPAC1-(4-nitroanilino)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H12N4O2S/c18-17(19)12-8-6-11(7-9-12)15-16-13(20)14-10-4-2-1-3-5-10/h1-9,15H,(H2,14,16,20)
InChIKeyIWXKCYOPIUMBPU-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-nitroanilino)-3-phenylthiourea

1-(4-nitroanilino)-3-phenylthiourea (PubChem CID 4230055) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(4-nitroanilino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-nitroanilino)-3-phenylthiourea
PubChem CID4230055
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name1-(4-nitroanilino)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C13H12N4O2S/c18-17(19)12-8-6-11(7-9-12)15-16-13(20)14-10-4-2-1-3-5-10/h1-9,15H,(H2,14,16,20)
InChIKeyIWXKCYOPIUMBPU-UHFFFAOYSA-N
XLogP2.91
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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,2-Diphenylhydrazinecarbothioamide
CID 775364
(p-Nitrophenyl)thiourea
CID 2760234
N-(4-Nitrophenyl)hydrazinecarbothioamide
CID 5170924
2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
1-Phenyl-3-[(phenylcarbamothioyl)amino]thiourea
CID 695255
Hydrazinecarboxamide, 2-(4-nitrophenyl)-N-phenyl-
CID 3488029
N,N'-Bis(4-nitrophenyl)thiourea
CID 3034495
N-(2-Nitrophenyl)hydrazinecarbothioamide
CID 3865340
1-(4-Nitrophenyl)-3-phenyl-2-thiourea
CID 2760214
1-(3-Nitrophenyl)-3-phenyl-2-thiourea
CID 682635
N-(4-fluorophenyl)-2-(4-nitrophenyl)hydrazinecarbothioamide
CID 3127155
1-(2-Nitroanilino)-3-phenylurea
CID 3370491

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)-3-phenylthiourea?
The IUPAC name of 1-(4-nitroanilino)-3-phenylthiourea (CID 4230055) is 1-(4-nitroanilino)-3-phenylthiourea.
What is the SMILES notation for 1-(4-nitroanilino)-3-phenylthiourea?
The canonical SMILES for 1-(4-nitroanilino)-3-phenylthiourea is O=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-nitroanilino)-3-phenylthiourea?
The InChIKey is IWXKCYOPIUMBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-17(19)12-8-6-11(7-9-12)15-16-13(20)14-10-4-2-1-3-5-10/h1-9,15H,(H2,14,16,20).
What are the key properties of 1-(4-nitroanilino)-3-phenylthiourea?
1-(4-nitroanilino)-3-phenylthiourea has a molecular weight of 288.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)-3-phenylthiourea is sourced from PubChem (CID 4230055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).