1-[(2-nitrobenzoyl)amino]-3-phenylthiourea

C14H12N4O3S — CID 3135077

IUPAC1-[(2-nitrobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3S/c19-13(11-8-4-5-9-12(11)18(20)21)16-17-14(22)15-10-6-2-1-3-7-10/h1-9H,(H,16,19)(H2,15,17,22)
InChIKeyUFUYYPSBQFRSAH-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.23
Rot. Bonds3

About 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea

1-[(2-nitrobenzoyl)amino]-3-phenylthiourea (PubChem CID 3135077) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-nitrobenzoyl)amino]-3-phenylthiourea
PubChem CID3135077
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name1-[(2-nitrobenzoyl)amino]-3-phenylthiourea
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N4O3S/c19-13(11-8-4-5-9-12(11)18(20)21)16-17-14(22)15-10-6-2-1-3-7-10/h1-9H,(H,16,19)(H2,15,17,22)
InChIKeyUFUYYPSBQFRSAH-UHFFFAOYSA-N
XLogP2.23
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.23
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-[(2-nitrobenzoyl)amino]-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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea (CID 3135077) is 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea is O=C(NNC(=S)Nc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea?
The InChIKey is UFUYYPSBQFRSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c19-13(11-8-4-5-9-12(11)18(20)21)16-17-14(22)15-10-6-2-1-3-7-10/h1-9H,(H,16,19)(H2,15,17,22).
What are the key properties of 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea?
1-[(2-nitrobenzoyl)amino]-3-phenylthiourea has a molecular weight of 316.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrobenzoyl)amino]-3-phenylthiourea is sourced from PubChem (CID 3135077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).