1-benzhydryl-3-(2-nitroanilino)thiourea

C20H18N4O2S — CID 10571699

IUPAC1-benzhydryl-3-(2-nitroanilino)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N4O2S/c25-24(26)18-14-8-7-13-17(18)22-23-20(27)21-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H,(H2,21,23,27)
InChIKeyJGJCECCVZFTLEN-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.18
Rot. Bonds6

About 1-benzhydryl-3-(2-nitroanilino)thiourea

1-benzhydryl-3-(2-nitroanilino)thiourea (PubChem CID 10571699) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-benzhydryl-3-(2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-(2-nitroanilino)thiourea
PubChem CID10571699
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1-benzhydryl-3-(2-nitroanilino)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N4O2S/c25-24(26)18-14-8-7-13-17(18)22-23-20(27)21-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H,(H2,21,23,27)
InChIKeyJGJCECCVZFTLEN-UHFFFAOYSA-N
XLogP4.18
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 1-benzhydryl-3-(2-nitroanilino)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-(2-nitroanilino)thiourea?
The IUPAC name of 1-benzhydryl-3-(2-nitroanilino)thiourea (CID 10571699) is 1-benzhydryl-3-(2-nitroanilino)thiourea.
What is the SMILES notation for 1-benzhydryl-3-(2-nitroanilino)thiourea?
The canonical SMILES for 1-benzhydryl-3-(2-nitroanilino)thiourea is O=[N+]([O-])c1ccccc1NNC(=S)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-(2-nitroanilino)thiourea?
The InChIKey is JGJCECCVZFTLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c25-24(26)18-14-8-7-13-17(18)22-23-20(27)21-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H,(H2,21,23,27).
What are the key properties of 1-benzhydryl-3-(2-nitroanilino)thiourea?
1-benzhydryl-3-(2-nitroanilino)thiourea has a molecular weight of 378.46 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-(2-nitroanilino)thiourea is sourced from PubChem (CID 10571699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).