1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea

C12H15N3OS — CID 47173430

IUPAC1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
SMILESCc1ccc2nc(NC(=O)NC(C)C)sc2c1
InChIInChI=1S/C12H15N3OS/c1-7(2)13-11(16)15-12-14-9-5-4-8(3)6-10(9)17-12/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKeyYCKPCNLSQDOZFU-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.13
Rot. Bonds2

About 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea

1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea (PubChem CID 47173430) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
PubChem CID47173430
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
SMILESCc1ccc2nc(NC(=O)NC(C)C)sc2c1
InChIInChI=1S/C12H15N3OS/c1-7(2)13-11(16)15-12-14-9-5-4-8(3)6-10(9)17-12/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKeyYCKPCNLSQDOZFU-UHFFFAOYSA-N
XLogP3.13
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61182256
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
1-benzyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 42733059
2-hydroxy-4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]butanoic acid
CID 107837907
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
2-(3,5-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18853986
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
(2S)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 7919906

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea (CID 47173430) is 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea is Cc1ccc2nc(NC(=O)NC(C)C)sc2c1.
What is the InChIKey of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
The InChIKey is YCKPCNLSQDOZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-7(2)13-11(16)15-12-14-9-5-4-8(3)6-10(9)17-12/h4-7H,1-3H3,(H2,13,14,15,16).
What are the key properties of 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea?
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea has a molecular weight of 249.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea is sourced from PubChem (CID 47173430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).