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

C12H15N3OS — CID 47128028

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C12H15N3OS/c1-3-13-12(16)15(2)8-11-14-9-6-4-5-7-10(9)17-11/h4-7H,3,8H2,1-2H3,(H,13,16)
InChIKeyYEFAFFFKIMSJGJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.46
Rot. Bonds3

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

1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea (PubChem CID 47128028) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
PubChem CID47128028
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C12H15N3OS/c1-3-13-12(16)15(2)8-11-14-9-6-4-5-7-10(9)17-11/h4-7H,3,8H2,1-2H3,(H,13,16)
InChIKeyYEFAFFFKIMSJGJ-UHFFFAOYSA-N
XLogP2.46
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
N-(1,3-benzothiazol-2-ylmethyl)-4-ethyl-N,5-dimethylthiophene-2-carboxamide
CID 9393068
N-(1,3-benzothiazol-2-ylmethyl)-N,5-dimethyl-4-propylthiophene-2-carboxamide
CID 18117561
N-(1,3-benzothiazol-2-ylmethyl)-2,6-difluoro-N-methylbenzamide
CID 16606856
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N-(1,3-benzothiazol-2-ylmethyl)-4-(diethylamino)-N-methylbenzamide
CID 55389866
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea (CID 47128028) is 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea is CCNC(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea?
The InChIKey is YEFAFFFKIMSJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-3-13-12(16)15(2)8-11-14-9-6-4-5-7-10(9)17-11/h4-7H,3,8H2,1-2H3,(H,13,16).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea has a molecular weight of 249.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea is sourced from PubChem (CID 47128028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).