1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea

C17H20N6OS — CID 72855930

IUPAC1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCc1nncn1C1CCCCC1)Nc1ccc2ncsc2c1
InChIInChI=1S/C17H20N6OS/c24-17(21-12-6-7-14-15(8-12)25-11-19-14)18-9-16-22-20-10-23(16)13-4-2-1-3-5-13/h6-8,10-11,13H,1-5,9H2,(H2,18,21,24)
InChIKeyKBTXYNVOYJOFQK-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.71
Rot. Bonds4

About 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea

1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 72855930) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID72855930
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea
SMILESO=C(NCc1nncn1C1CCCCC1)Nc1ccc2ncsc2c1
InChIInChI=1S/C17H20N6OS/c24-17(21-12-6-7-14-15(8-12)25-11-19-14)18-9-16-22-20-10-23(16)13-4-2-1-3-5-13/h6-8,10-11,13H,1-5,9H2,(H2,18,21,24)
InChIKeyKBTXYNVOYJOFQK-UHFFFAOYSA-N
XLogP3.71
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea (CID 72855930) is 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea is O=C(NCc1nncn1C1CCCCC1)Nc1ccc2ncsc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is KBTXYNVOYJOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c24-17(21-12-6-7-14-15(8-12)25-11-19-14)18-9-16-22-20-10-23(16)13-4-2-1-3-5-13/h6-8,10-11,13H,1-5,9H2,(H2,18,21,24).
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea?
1-(1,3-benzothiazol-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 356.46 g/mol, XLogP of 3.71, 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-6-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 72855930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).