1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea

C16H17N3OS2 — CID 121082867

IUPAC1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCC(C)c1cccc2sc(NC(=O)NCc3cccs3)nc12
InChIInChI=1S/C16H17N3OS2/c1-10(2)12-6-3-7-13-14(12)18-16(22-13)19-15(20)17-9-11-5-4-8-21-11/h3-8,10H,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyCHWFDNKTYMYSBZ-UHFFFAOYSA-N
MW331.47 g/mol
LogP4.80
Rot. Bonds4

About 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea

1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea (PubChem CID 121082867) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
PubChem CID121082867
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
SMILESCC(C)c1cccc2sc(NC(=O)NCc3cccs3)nc12
InChIInChI=1S/C16H17N3OS2/c1-10(2)12-6-3-7-13-14(12)18-16(22-13)19-15(20)17-9-11-5-4-8-21-11/h3-8,10H,9H2,1-2H3,(H2,17,18,19,20)
InChIKeyCHWFDNKTYMYSBZ-UHFFFAOYSA-N
XLogP4.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082441
1-(2-phenylethyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081369
1-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea
CID 121082419
2,2-dimethyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938454
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 16938450
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
1-cyclopentyl-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121082874
1-(3,4-dimethylphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081370
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
5-nitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 16938418
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082871
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea (CID 121082867) is 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea is CC(C)c1cccc2sc(NC(=O)NCc3cccs3)nc12.
What is the InChIKey of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
The InChIKey is CHWFDNKTYMYSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-10(2)12-6-3-7-13-14(12)18-16(22-13)19-15(20)17-9-11-5-4-8-21-11/h3-8,10H,9H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea?
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea has a molecular weight of 331.47 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 121082867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).