1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea

C13H12N4OS2 — CID 47148467

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
SMILESCN(Cc1nc2ccccc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C13H12N4OS2/c1-17(13(18)16-12-14-6-7-19-12)8-11-15-9-4-2-3-5-10(9)20-11/h2-7H,8H2,1H3,(H,14,16,18)
InChIKeyWSUQMPQHKIQGMS-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.42
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea

1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea (PubChem CID 47148467) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
PubChem CID47148467
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
SMILESCN(Cc1nc2ccccc2s1)C(=O)Nc1nccs1
InChIInChI=1S/C13H12N4OS2/c1-17(13(18)16-12-14-6-7-19-12)8-11-15-9-4-2-3-5-10(9)20-11/h2-7H,8H2,1H3,(H,14,16,18)
InChIKeyWSUQMPQHKIQGMS-UHFFFAOYSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 127514333
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773
5-(1,3-benzothiazol-2-yl)-N-(1,3-thiazol-2-yl)pentanamide
CID 18192870
1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
CID 78874737
1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 86987424
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
1-ethyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 115603490
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea (CID 47148467) is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea is CN(Cc1nc2ccccc2s1)C(=O)Nc1nccs1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea?
The InChIKey is WSUQMPQHKIQGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-17(13(18)16-12-14-6-7-19-12)8-11-15-9-4-2-3-5-10(9)20-11/h2-7H,8H2,1H3,(H,14,16,18).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea?
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea has a molecular weight of 304.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 47148467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).