1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea

C10H11N3OS — CID 23548661

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
SMILESCNC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C10H11N3OS/c1-11-10(14)12-6-9-13-7-4-2-3-5-8(7)15-9/h2-5H,6H2,1H3,(H2,11,12,14)
InChIKeyGXPFAJKUGPUXSM-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.73
Rot. Bonds2

About 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea

1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea (PubChem CID 23548661) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
PubChem CID23548661
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
SMILESCNC(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C10H11N3OS/c1-11-10(14)12-6-9-13-7-4-2-3-5-8(7)15-9/h2-5H,6H2,1H3,(H2,11,12,14)
InChIKeyGXPFAJKUGPUXSM-UHFFFAOYSA-N
XLogP1.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
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
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 31101367
1-(1,3-benzothiazol-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38167322
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea (CID 23548661) is 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea is CNC(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea?
The InChIKey is GXPFAJKUGPUXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-11-10(14)12-6-9-13-7-4-2-3-5-8(7)15-9/h2-5H,6H2,1H3,(H2,11,12,14).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea has a molecular weight of 221.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea is sourced from PubChem (CID 23548661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).