1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

C14H16N6OS — CID 99635381

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(C)n1cnnc1CNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H16N6OS/c1-9(2)20-8-16-19-12(20)7-15-13(21)18-14-17-10-5-3-4-6-11(10)22-14/h3-6,8-9H,7H2,1-2H3,(H2,15,17,18,21)
InChIKeyHTMGPHYJTFIOHR-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.79
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 99635381) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID99635381
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(C)n1cnnc1CNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C14H16N6OS/c1-9(2)20-8-16-19-12(20)7-15-13(21)18-14-17-10-5-3-4-6-11(10)22-14/h3-6,8-9H,7H2,1-2H3,(H2,15,17,18,21)
InChIKeyHTMGPHYJTFIOHR-UHFFFAOYSA-N
XLogP2.79
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (CID 99635381) is 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is CC(C)n1cnnc1CNC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is HTMGPHYJTFIOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS/c1-9(2)20-8-16-19-12(20)7-15-13(21)18-14-17-10-5-3-4-6-11(10)22-14/h3-6,8-9H,7H2,1-2H3,(H2,15,17,18,21).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 316.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 99635381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).