1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea

C13H17N3OS — CID 12769781

IUPAC1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCNC(=O)N(C)c1nc2cc(C(C)C)ccc2s1
InChIInChI=1S/C13H17N3OS/c1-8(2)9-5-6-11-10(7-9)15-13(18-11)16(4)12(17)14-3/h5-8H,1-4H3,(H,14,17)
InChIKeySNBDBEXFQMBBNV-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.20
Rot. Bonds2

About 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea

1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea (PubChem CID 12769781) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea
PubChem CID12769781
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea
SMILESCNC(=O)N(C)c1nc2cc(C(C)C)ccc2s1
InChIInChI=1S/C13H17N3OS/c1-8(2)9-5-6-11-10(7-9)15-13(18-11)16(4)12(17)14-3/h5-8H,1-4H3,(H,14,17)
InChIKeySNBDBEXFQMBBNV-UHFFFAOYSA-N
XLogP3.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea (CID 12769781) is 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea is CNC(=O)N(C)c1nc2cc(C(C)C)ccc2s1.
What is the InChIKey of 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea?
The InChIKey is SNBDBEXFQMBBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(2)9-5-6-11-10(7-9)15-13(18-11)16(4)12(17)14-3/h5-8H,1-4H3,(H,14,17).
What are the key properties of 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea?
1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea has a molecular weight of 263.37 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(5-propan-2-yl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 12769781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).