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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 118783022
N-[(3,4-dimethylphenyl)carbamoyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 9445190
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
2-(4-acetamidotriazol-1-yl)-N-(2-methyl-1,3-benzothiazol-5-yl)acetamide
CID 112525667
2-(1-methyltetrazol-5-yl)sulfanyl-N-[7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]naphthalen-2-yl]acetamide
CID 17325042
2-methyl-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]-6-oxo-1H-pyridine-4-carboxamide
CID 77098009
N'-(2,4-dimethylphenyl)-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]propanediamide
CID 50972244
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 51088887
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31405406
1-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide
CID 42110934
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2355886

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).