1,3-benzothiazol-2-ylthiourea

C8H7N3S2 — CID 963415

IUPAC1,3-benzothiazol-2-ylthiourea
SMILESNC(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C8H7N3S2/c9-7(12)11-8-10-5-3-1-2-4-6(5)13-8/h1-4H,(H3,9,10,11,12)
InChIKeyJCPDRSRFHBJDLV-UHFFFAOYSA-N
MW209.30 g/mol
LogP1.95
Rot. Bonds1

About 1,3-benzothiazol-2-ylthiourea

1,3-benzothiazol-2-ylthiourea (PubChem CID 963415) has the molecular formula C8H7N3S2 and a molecular weight of 209.30 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylthiourea.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylthiourea
PubChem CID963415
Molecular FormulaC8H7N3S2
Molecular Weight209.30 g/mol
Exact Mass209.01
IUPAC Name1,3-benzothiazol-2-ylthiourea
SMILESNC(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C8H7N3S2/c9-7(12)11-8-10-5-3-1-2-4-6(5)13-8/h1-4H,(H3,9,10,11,12)
InChIKeyJCPDRSRFHBJDLV-UHFFFAOYSA-N
XLogP1.95
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylthiourea?
The IUPAC name of 1,3-benzothiazol-2-ylthiourea (CID 963415) is 1,3-benzothiazol-2-ylthiourea.
What is the SMILES notation for 1,3-benzothiazol-2-ylthiourea?
The canonical SMILES for 1,3-benzothiazol-2-ylthiourea is NC(=S)Nc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylthiourea?
The InChIKey is JCPDRSRFHBJDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S2/c9-7(12)11-8-10-5-3-1-2-4-6(5)13-8/h1-4H,(H3,9,10,11,12).
What are the key properties of 1,3-benzothiazol-2-ylthiourea?
1,3-benzothiazol-2-ylthiourea has a molecular weight of 209.30 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylthiourea is sourced from PubChem (CID 963415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).