1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea

C13H16ClN3OS — CID 121082431

IUPAC1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1c(Cl)ccc2sc(NC(=O)NC(C)(C)C)nc12
InChIInChI=1S/C13H16ClN3OS/c1-7-8(14)5-6-9-10(7)15-12(19-9)16-11(18)17-13(2,3)4/h5-6H,1-4H3,(H2,15,16,17,18)
InChIKeyGRPFRTVJFNGFCY-UHFFFAOYSA-N
MW297.81 g/mol
LogP4.18
Rot. Bonds1

About 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea

1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121082431) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID121082431
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1c(Cl)ccc2sc(NC(=O)NC(C)(C)C)nc12
InChIInChI=1S/C13H16ClN3OS/c1-7-8(14)5-6-9-10(7)15-12(19-9)16-11(18)17-13(2,3)4/h5-6H,1-4H3,(H2,15,16,17,18)
InChIKeyGRPFRTVJFNGFCY-UHFFFAOYSA-N
XLogP4.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methylimidazole-2-carboxamide
CID 43989097
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 7192499
4-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192526
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-ethylbutanamide
CID 35569941
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-cyclohexylurea
CID 121080787
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082445
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082441
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 2150698
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121080808
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea (CID 121082431) is 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea is Cc1c(Cl)ccc2sc(NC(=O)NC(C)(C)C)nc12.
What is the InChIKey of 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is GRPFRTVJFNGFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-7-8(14)5-6-9-10(7)15-12(19-9)16-11(18)17-13(2,3)4/h5-6H,1-4H3,(H2,15,16,17,18).
What are the key properties of 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea?
1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 297.81 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).