1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea

C13H15N7OS2 — CID 72899521

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea
SMILESCc1nc2cc(NC(=O)NCCSc3nnnn3C)ccc2s1
InChIInChI=1S/C13H15N7OS2/c1-8-15-10-7-9(3-4-11(10)23-8)16-12(21)14-5-6-22-13-17-18-19-20(13)2/h3-4,7H,5-6H2,1-2H3,(H2,14,16,21)
InChIKeyKBBLUXDEGSKZDD-UHFFFAOYSA-N
MW349.45 g/mol
LogP2.04
Rot. Bonds5

About 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea

1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea (PubChem CID 72899521) has the molecular formula C13H15N7OS2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea
PubChem CID72899521
Molecular FormulaC13H15N7OS2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea
SMILESCc1nc2cc(NC(=O)NCCSc3nnnn3C)ccc2s1
InChIInChI=1S/C13H15N7OS2/c1-8-15-10-7-9(3-4-11(10)23-8)16-12(21)14-5-6-22-13-17-18-19-20(13)2/h3-4,7H,5-6H2,1-2H3,(H2,14,16,21)
InChIKeyKBBLUXDEGSKZDD-UHFFFAOYSA-N
XLogP2.04
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea (CID 72899521) is 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea is Cc1nc2cc(NC(=O)NCCSc3nnnn3C)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea?
The InChIKey is KBBLUXDEGSKZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7OS2/c1-8-15-10-7-9(3-4-11(10)23-8)16-12(21)14-5-6-22-13-17-18-19-20(13)2/h3-4,7H,5-6H2,1-2H3,(H2,14,16,21).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea?
1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea has a molecular weight of 349.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1-methyltetrazol-5-yl)sulfanylethyl]urea is sourced from PubChem (CID 72899521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).