1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

C16H13N5O3S — CID 1367537

IUPAC1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H13N5O3S/c22-15(17-12-4-2-1-3-5-12)18-16-20-19-14(25-16)10-11-6-8-13(9-7-11)21(23)24/h1-9H,10H2,(H2,17,18,20,22)
InChIKeyDXMOGEJVRGLJCT-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.68
Rot. Bonds5

About 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea

1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (PubChem CID 1367537) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
PubChem CID1367537
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H13N5O3S/c22-15(17-12-4-2-1-3-5-12)18-16-20-19-14(25-16)10-11-6-8-13(9-7-11)21(23)24/h1-9H,10H2,(H2,17,18,20,22)
InChIKeyDXMOGEJVRGLJCT-UHFFFAOYSA-N
XLogP3.68
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea 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

1-Phenyl-3-(5-phenyl-1,3,4-thiadiazol-2-yl)urea
CID 794903
1-[5-[(4-Fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 940392
N-[5-(4-Nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 537952
1-[5-(4-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 881236
1-[5-(2-Fluorobenzyl)-1,3,4-thiadiazol-2-yl]-3-(2-fluorophenyl)urea
CID 948749
1-[5-(2-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 948803
1-(3,4-Dimethylphenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 883778
1-[5-(2-Fluoro-benzyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-urea
CID 784938
1-(5-Benzyl-1,3,4-thiadiazol-2-yl)-3-(2-fluorophenyl)urea
CID 881215
3-Cyclohexyl-1-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-phenylurea
CID 330815
1-(2-Fluorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 881082
1-(2-Fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 1390940

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea (CID 1367537) is 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is O=C(Nc1ccccc1)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
The InChIKey is DXMOGEJVRGLJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c22-15(17-12-4-2-1-3-5-12)18-16-20-19-14(25-16)10-11-6-8-13(9-7-11)21(23)24/h1-9H,10H2,(H2,17,18,20,22).
What are the key properties of 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea?
1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea has a molecular weight of 355.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylurea is sourced from PubChem (CID 1367537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).