1-(2,4-dinitroanilino)-3-phenylthiourea

C13H11N5O4S — CID 4052825

IUPAC1-(2,4-dinitroanilino)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16,23)
InChIKeyQKMWFXXZYZZHSO-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.82
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-phenylthiourea

1-(2,4-dinitroanilino)-3-phenylthiourea (PubChem CID 4052825) has the molecular formula C13H11N5O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-phenylthiourea
PubChem CID4052825
Molecular FormulaC13H11N5O4S
Molecular Weight333.33 g/mol
Exact Mass333.05
IUPAC Name1-(2,4-dinitroanilino)-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16,23)
InChIKeyQKMWFXXZYZZHSO-UHFFFAOYSA-N
XLogP2.82
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 1-(2,4-dinitroanilino)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-Nitrophenyl)hydrazinecarbothioamide
CID 5170924
2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
2-(4-nitrophenyl)-N-phenylhydrazinecarbothioamide
CID 4230055
Semicarbazide, 4-(2,4-dinitrophenyl)-
CID 3630608
N-(2-Nitrophenyl)hydrazinecarbothioamide
CID 3865340
N-(4-fluorophenyl)-2-(4-nitrophenyl)hydrazinecarbothioamide
CID 3127155
1-(2-Nitroanilino)-3-phenylurea
CID 3370491
Kobe2602
CID 3827738
N-(3-Nitrophenyl)hydrazinecarbothioamide
CID 3959463
1,3-Bis(3-nitrophenyl)-2-thiourea
CID 4645148
1-(2',4'-Dinitroaminophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol
CID 91248408
1-Phenyl-4-(4-nitrophenyl)thiosemicarbazide
CID 8619987

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-phenylthiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-phenylthiourea (CID 4052825) is 1-(2,4-dinitroanilino)-3-phenylthiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-phenylthiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-phenylthiourea is O=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-phenylthiourea?
The InChIKey is QKMWFXXZYZZHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O4S/c19-17(20)10-6-7-11(12(8-10)18(21)22)15-16-13(23)14-9-4-2-1-3-5-9/h1-8,15H,(H2,14,16,23).
What are the key properties of 1-(2,4-dinitroanilino)-3-phenylthiourea?
1-(2,4-dinitroanilino)-3-phenylthiourea has a molecular weight of 333.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-phenylthiourea is sourced from PubChem (CID 4052825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).