1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea

C14H19N3O2S — CID 111337738

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C14H19N3O2S/c1-2-5-10(18)8-15-14(19)16-9-13-17-11-6-3-4-7-12(11)20-13/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H2,15,16,19)
InChIKeyDAFQFZUOKNCCFV-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.26
Rot. Bonds6

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea

1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea (PubChem CID 111337738) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
PubChem CID111337738
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
SMILESCCCC(O)CNC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C14H19N3O2S/c1-2-5-10(18)8-15-14(19)16-9-13-17-11-6-3-4-7-12(11)20-13/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H2,15,16,19)
InChIKeyDAFQFZUOKNCCFV-UHFFFAOYSA-N
XLogP2.26
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylamino)pentan-2-ol
CID 115622903
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
N-(1,3-benzothiazol-2-ylmethyl)-3-(tert-butylamino)-2-oxohexanamide
CID 58331977
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-ethoxyacetamide
CID 60657144
1-(1,3-benzothiazol-2-ylmethyl)-3-[1-(4-chlorophenyl)propyl]urea
CID 55502386
1-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-2-ol
CID 113261488

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea (CID 111337738) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea is CCCC(O)CNC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea?
The InChIKey is DAFQFZUOKNCCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-2-5-10(18)8-15-14(19)16-9-13-17-11-6-3-4-7-12(11)20-13/h3-4,6-7,10,18H,2,5,8-9H2,1H3,(H2,15,16,19).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea has a molecular weight of 293.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea is sourced from PubChem (CID 111337738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).