1,3-benzothiazol-2-ylsulfanylmethylurea

C9H9N3OS2 — CID 67593162

IUPAC1,3-benzothiazol-2-ylsulfanylmethylurea
SMILESNC(=O)NCSc1nc2ccccc2s1
InChIInChI=1S/C9H9N3OS2/c10-8(13)11-5-14-9-12-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H3,10,11,13)
InChIKeyZWZRFZPYMFULPP-UHFFFAOYSA-N
MW239.33 g/mol
LogP2.01
Rot. Bonds3

About 1,3-benzothiazol-2-ylsulfanylmethylurea

1,3-benzothiazol-2-ylsulfanylmethylurea (PubChem CID 67593162) has the molecular formula C9H9N3OS2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylsulfanylmethylurea.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylsulfanylmethylurea
PubChem CID67593162
Molecular FormulaC9H9N3OS2
Molecular Weight239.33 g/mol
Exact Mass239.02
IUPAC Name1,3-benzothiazol-2-ylsulfanylmethylurea
SMILESNC(=O)NCSc1nc2ccccc2s1
InChIInChI=1S/C9H9N3OS2/c10-8(13)11-5-14-9-12-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H3,10,11,13)
InChIKeyZWZRFZPYMFULPP-UHFFFAOYSA-N
XLogP2.01
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-benzothiazol-2-ylsulfanylmethylurea 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

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6492842
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
5-(1,3-benzothiazol-2-ylsulfanylmethyl)furan-3-carbohydrazide
CID 63581701

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylsulfanylmethylurea?
The IUPAC name of 1,3-benzothiazol-2-ylsulfanylmethylurea (CID 67593162) is 1,3-benzothiazol-2-ylsulfanylmethylurea.
What is the SMILES notation for 1,3-benzothiazol-2-ylsulfanylmethylurea?
The canonical SMILES for 1,3-benzothiazol-2-ylsulfanylmethylurea is NC(=O)NCSc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylsulfanylmethylurea?
The InChIKey is ZWZRFZPYMFULPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2/c10-8(13)11-5-14-9-12-6-3-1-2-4-7(6)15-9/h1-4H,5H2,(H3,10,11,13).
What are the key properties of 1,3-benzothiazol-2-ylsulfanylmethylurea?
1,3-benzothiazol-2-ylsulfanylmethylurea has a molecular weight of 239.33 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylsulfanylmethylurea is sourced from PubChem (CID 67593162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).