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

C15H21N3OS — CID 972515

IUPAC3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea
SMILESCc1nc2ccc(NC(=O)N(C(C)C)C(C)C)cc2s1
InChIInChI=1S/C15H21N3OS/c1-9(2)18(10(3)4)15(19)17-12-6-7-13-14(8-12)20-11(5)16-13/h6-10H,1-5H3,(H,17,19)
InChIKeyJEKOFEUAXNYUJS-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.26
Rot. Bonds3

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

3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea (PubChem CID 972515) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea
PubChem CID972515
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea
SMILESCc1nc2ccc(NC(=O)N(C(C)C)C(C)C)cc2s1
InChIInChI=1S/C15H21N3OS/c1-9(2)18(10(3)4)15(19)17-12-6-7-13-14(8-12)20-11(5)16-13/h6-10H,1-5H3,(H,17,19)
InChIKeyJEKOFEUAXNYUJS-UHFFFAOYSA-N
XLogP4.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea (CID 972515) is 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea is Cc1nc2ccc(NC(=O)N(C(C)C)C(C)C)cc2s1.
What is the InChIKey of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea?
The InChIKey is JEKOFEUAXNYUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-9(2)18(10(3)4)15(19)17-12-6-7-13-14(8-12)20-11(5)16-13/h6-10H,1-5H3,(H,17,19).
What are the key properties of 3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea?
3-(2-methyl-1,3-benzothiazol-6-yl)-1,1-di(propan-2-yl)urea has a molecular weight of 291.42 g/mol, XLogP of 4.26, 3 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-di(propan-2-yl)urea is sourced from PubChem (CID 972515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).