1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C13H12N4OS2 — CID 86836959

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)Nc2nc3ccccc3s2)s1
InChIInChI=1S/C13H12N4OS2/c1-8-14-6-9(19-8)7-15-12(18)17-13-16-10-4-2-3-5-11(10)20-13/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyOAZNDWILLYYTIQ-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.38
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 86836959) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID86836959
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCc1ncc(CNC(=O)Nc2nc3ccccc3s2)s1
InChIInChI=1S/C13H12N4OS2/c1-8-14-6-9(19-8)7-15-12(18)17-13-16-10-4-2-3-5-11(10)20-13/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyOAZNDWILLYYTIQ-UHFFFAOYSA-N
XLogP3.38
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 110902621
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(4-phenoxyphenyl)urea
CID 86842046
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110912916
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 41364793
1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 99635381
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 86836959) is 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is Cc1ncc(CNC(=O)Nc2nc3ccccc3s2)s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is OAZNDWILLYYTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-8-14-6-9(19-8)7-15-12(18)17-13-16-10-4-2-3-5-11(10)20-13/h2-6H,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 304.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 86836959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).