1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea

C16H15N3OS — CID 42733059

IUPAC1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)NCc3ccccc3)sc2c1
InChIInChI=1S/C16H15N3OS/c1-11-7-8-13-14(9-11)21-16(18-13)19-15(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyHXVCSIKUFDKZQQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.93
Rot. Bonds3

About 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea

1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 42733059) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID42733059
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)NCc3ccccc3)sc2c1
InChIInChI=1S/C16H15N3OS/c1-11-7-8-13-14(9-11)21-16(18-13)19-15(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19,20)
InChIKeyHXVCSIKUFDKZQQ-UHFFFAOYSA-N
XLogP3.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081082
1-benzyl-3-(5,7-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080904
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
2-(2-acetamido-1,3-benzothiazol-6-yl)-N-benzylacetamide
CID 46289632
2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
CID 107837907
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61182256
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenylcyclobutane-1-carboxamide
CID 32618876

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea (CID 42733059) is 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea is Cc1ccc2nc(NC(=O)NCc3ccccc3)sc2c1.
What is the InChIKey of 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is HXVCSIKUFDKZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-7-8-13-14(9-11)21-16(18-13)19-15(20)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 297.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 42733059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).