1-(1,2-benzothiazol-6-yl)-3-propylurea

C11H13N3OS — CID 70645083

IUPAC1-(1,2-benzothiazol-6-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2cnsc2c1
InChIInChI=1S/C11H13N3OS/c1-2-5-12-11(15)14-9-4-3-8-7-13-16-10(8)6-9/h3-4,6-7H,2,5H2,1H3,(H2,12,14,15)
InChIKeyXANPLJMZEMLGBC-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.83
Rot. Bonds3

About 1-(1,2-benzothiazol-6-yl)-3-propylurea

1-(1,2-benzothiazol-6-yl)-3-propylurea (PubChem CID 70645083) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-6-yl)-3-propylurea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-6-yl)-3-propylurea
PubChem CID70645083
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name1-(1,2-benzothiazol-6-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2cnsc2c1
InChIInChI=1S/C11H13N3OS/c1-2-5-12-11(15)14-9-4-3-8-7-13-16-10(8)6-9/h3-4,6-7H,2,5H2,1H3,(H2,12,14,15)
InChIKeyXANPLJMZEMLGBC-UHFFFAOYSA-N
XLogP2.83
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-6-yl)-3-propylurea?
The IUPAC name of 1-(1,2-benzothiazol-6-yl)-3-propylurea (CID 70645083) is 1-(1,2-benzothiazol-6-yl)-3-propylurea.
What is the SMILES notation for 1-(1,2-benzothiazol-6-yl)-3-propylurea?
The canonical SMILES for 1-(1,2-benzothiazol-6-yl)-3-propylurea is CCCNC(=O)Nc1ccc2cnsc2c1.
What is the InChIKey of 1-(1,2-benzothiazol-6-yl)-3-propylurea?
The InChIKey is XANPLJMZEMLGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-5-12-11(15)14-9-4-3-8-7-13-16-10(8)6-9/h3-4,6-7H,2,5H2,1H3,(H2,12,14,15).
What are the key properties of 1-(1,2-benzothiazol-6-yl)-3-propylurea?
1-(1,2-benzothiazol-6-yl)-3-propylurea has a molecular weight of 235.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-6-yl)-3-propylurea is sourced from PubChem (CID 70645083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).