1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

C15H18N4OS — CID 778344

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1
InChIInChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)19-21-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)
InChIKeyCQAFPFHVHOKFNY-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.70
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea

1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea (PubChem CID 778344) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
PubChem CID778344
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESO=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1
InChIInChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)19-21-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20)
InChIKeyCQAFPFHVHOKFNY-UHFFFAOYSA-N
XLogP3.70
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea 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-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea (CID 778344) is 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea is O=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
The InChIKey is CQAFPFHVHOKFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c20-15(16-9-8-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)19-21-18-13/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,20).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea has a molecular weight of 302.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-[2-(cyclohexen-1-yl)ethyl]urea is sourced from PubChem (CID 778344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).