3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea

C15H21N3O2S — CID 111119287

IUPAC3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H21N3O2S/c1-2-3-6-9-18(10-11-19)15(20)17-14-16-12-7-4-5-8-13(12)21-14/h4-5,7-8,19H,2-3,6,9-11H2,1H3,(H,16,17,20)
InChIKeyUWPNAHDNYQTGBX-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.31
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea

3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea (PubChem CID 111119287) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
PubChem CID111119287
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea
SMILESCCCCCN(CCO)C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H21N3O2S/c1-2-3-6-9-18(10-11-19)15(20)17-14-16-12-7-4-5-8-13(12)21-14/h4-5,7-8,19H,2-3,6,9-11H2,1H3,(H,16,17,20)
InChIKeyUWPNAHDNYQTGBX-UHFFFAOYSA-N
XLogP3.31
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-[butyl(methyl)amino]propanamide
CID 108806837
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
N-(1,3-benzothiazol-2-yl)-2-[bis(2-hydroxyethyl)amino]acetamide
CID 60686532
3-(1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]-1-(3,3-diphenylpropyl)urea
CID 59499316
N-(1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60691529
2-[1,3-benzothiazol-2-ylcarbamoyl(2-methylpropyl)amino]acetic acid
CID 63066489
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
2-amino-N-(1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 60846825

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea (CID 111119287) is 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea is CCCCCN(CCO)C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea?
The InChIKey is UWPNAHDNYQTGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-3-6-9-18(10-11-19)15(20)17-14-16-12-7-4-5-8-13(12)21-14/h4-5,7-8,19H,2-3,6,9-11H2,1H3,(H,16,17,20).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea?
3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea has a molecular weight of 307.42 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-(2-hydroxyethyl)-1-pentylurea is sourced from PubChem (CID 111119287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).