1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea

C12H15N3OS — CID 3566433

IUPAC1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
SMILESCc1nc2ccc(NC(=O)NC(C)C)cc2s1
InChIInChI=1S/C12H15N3OS/c1-7(2)13-12(16)15-9-4-5-10-11(6-9)17-8(3)14-10/h4-7H,1-3H3,(H2,13,15,16)
InChIKeyQMXLJZZIBIGWQS-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.13
Rot. Bonds2

About 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea

1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea (PubChem CID 3566433) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
PubChem CID3566433
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
SMILESCc1nc2ccc(NC(=O)NC(C)C)cc2s1
InChIInChI=1S/C12H15N3OS/c1-7(2)13-12(16)15-9-4-5-10-11(6-9)17-8(3)14-10/h4-7H,1-3H3,(H2,13,15,16)
InChIKeyQMXLJZZIBIGWQS-UHFFFAOYSA-N
XLogP3.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
1-(2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 8853021
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
(2R)-N-(4-acetamidophenyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propanamide
CID 32736753
2-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 43091108
2-(azetidin-3-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 116675268
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 121086658

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea (CID 3566433) is 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea is Cc1nc2ccc(NC(=O)NC(C)C)cc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea?
The InChIKey is QMXLJZZIBIGWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7(2)13-12(16)15-9-4-5-10-11(6-9)17-8(3)14-10/h4-7H,1-3H3,(H2,13,15,16).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea?
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea has a molecular weight of 249.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea is sourced from PubChem (CID 3566433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).