1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

C18H19N3O3S2 — CID 71843036

IUPAC1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCC(C)S(=O)(=O)c1nc2ccc(NC(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C18H19N3O3S2/c1-12(2)26(23,24)18-21-15-9-8-14(10-16(15)25-18)20-17(22)19-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyVSGGQDKJIPPNRA-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.80
Rot. Bonds5

About 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea

1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (PubChem CID 71843036) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
PubChem CID71843036
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
SMILESCC(C)S(=O)(=O)c1nc2ccc(NC(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C18H19N3O3S2/c1-12(2)26(23,24)18-21-15-9-8-14(10-16(15)25-18)20-17(22)19-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyVSGGQDKJIPPNRA-UHFFFAOYSA-N
XLogP3.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea 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-(2-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83289324
1-(3-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83287784
1-(2,6-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843039
1-(3-fluoro-4-methylphenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83288085
1-(2,5-difluorophenyl)-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 83280696
1-cyclohexyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843041
1-benzyl-3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]urea
CID 126138217
3-[(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)amino]propane-1,2-diol
CID 168595171
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 46269491
1-butan-2-yl-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843046
1-(2-methoxyethyl)-3-(2-propylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843044

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea (CID 71843036) is 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is CC(C)S(=O)(=O)c1nc2ccc(NC(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
The InChIKey is VSGGQDKJIPPNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-12(2)26(23,24)18-21-15-9-8-14(10-16(15)25-18)20-17(22)19-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea?
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea has a molecular weight of 389.50 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 71843036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).