1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea

C11H13N3OS2 — CID 15005964

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea
SMILESCNC(=O)NCCSc1nc2ccccc2s1
InChIInChI=1S/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15)
InChIKeyVYYFNEDAZORPAB-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.32
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea

1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea (PubChem CID 15005964) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea
PubChem CID15005964
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea
SMILESCNC(=O)NCCSc1nc2ccccc2s1
InChIInChI=1S/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15)
InChIKeyVYYFNEDAZORPAB-UHFFFAOYSA-N
XLogP2.32
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea (CID 15005964) is 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea is CNC(=O)NCCSc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea?
The InChIKey is VYYFNEDAZORPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-12-10(15)13-6-7-16-11-14-8-4-2-3-5-9(8)17-11/h2-5H,6-7H2,1H3,(H2,12,13,15).
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea?
1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea has a molecular weight of 267.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methylurea is sourced from PubChem (CID 15005964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).