1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea

C14H17N3O2S — CID 110676110

IUPAC1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
SMILESCc1ccc2nc(NC(=O)NC3CCOCC3)sc2c1
InChIInChI=1S/C14H17N3O2S/c1-9-2-3-11-12(8-9)20-14(16-11)17-13(18)15-10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,15,16,17,18)
InChIKeyNMJGWLLTUZOXNU-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.91
Rot. Bonds2

About 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea

1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea (PubChem CID 110676110) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
PubChem CID110676110
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
SMILESCc1ccc2nc(NC(=O)NC3CCOCC3)sc2c1
InChIInChI=1S/C14H17N3O2S/c1-9-2-3-11-12(8-9)20-14(16-11)17-13(18)15-10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,15,16,17,18)
InChIKeyNMJGWLLTUZOXNU-UHFFFAOYSA-N
XLogP2.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
2-[2-(cyclohexylcarbamoylamino)-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 43996982
6-methyl-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
CID 80713313
2-[(4-methylcyclohexyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)-1,3-benzothiazole-6-carboxamide
CID 22634534
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
1-cyclopentyl-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 47193596
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 120783044
(2S,5R)-5-(aminomethyl)-N-(6-methyl-1,3-benzothiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783043
N-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 18072655
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea?
The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea (CID 110676110) is 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea.
What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea?
The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea is Cc1ccc2nc(NC(=O)NC3CCOCC3)sc2c1.
What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea?
The InChIKey is NMJGWLLTUZOXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9-2-3-11-12(8-9)20-14(16-11)17-13(18)15-10-4-6-19-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea?
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea has a molecular weight of 291.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea is sourced from PubChem (CID 110676110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).