3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea

C15H17N3OS — CID 900731

IUPAC3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)Nc1ccc2nc(C)sc2c1
InChIInChI=1S/C15H17N3OS/c1-4-8-18(9-5-2)15(19)17-12-6-7-13-14(10-12)20-11(3)16-13/h4-7,10H,1-2,8-9H2,3H3,(H,17,19)
InChIKeyOAKLPCNCHIPBBS-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.81
Rot. Bonds5

About 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea

3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea (PubChem CID 900731) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea
PubChem CID900731
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea
SMILESC=CCN(CC=C)C(=O)Nc1ccc2nc(C)sc2c1
InChIInChI=1S/C15H17N3OS/c1-4-8-18(9-5-2)15(19)17-12-6-7-13-14(10-12)20-11(3)16-13/h4-7,10H,1-2,8-9H2,3H3,(H,17,19)
InChIKeyOAKLPCNCHIPBBS-UHFFFAOYSA-N
XLogP3.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)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 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea (CID 900731) is 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea is C=CCN(CC=C)C(=O)Nc1ccc2nc(C)sc2c1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea?
The InChIKey is OAKLPCNCHIPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-4-8-18(9-5-2)15(19)17-12-6-7-13-14(10-12)20-11(3)16-13/h4-7,10H,1-2,8-9H2,3H3,(H,17,19).
What are the key properties of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea?
3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea has a molecular weight of 287.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-bis(prop-2-enyl)urea is sourced from PubChem (CID 900731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).