1,3-thiazol-2-ylthiourea

C4H5N3S2 — CID 2771008

IUPAC1,3-thiazol-2-ylthiourea
SMILESNC(=S)Nc1nccs1
InChIInChI=1S/C4H5N3S2/c5-3(8)7-4-6-1-2-9-4/h1-2H,(H3,5,6,7,8)
InChIKeyLOCOYCNSPKQNRY-UHFFFAOYSA-N
MW159.24 g/mol
LogP0.80
Rot. Bonds1

About 1,3-thiazol-2-ylthiourea

1,3-thiazol-2-ylthiourea (PubChem CID 2771008) has the molecular formula C4H5N3S2 and a molecular weight of 159.24 g/mol. Its IUPAC name is 1,3-thiazol-2-ylthiourea.

Molecular Properties

Compound Name1,3-thiazol-2-ylthiourea
PubChem CID2771008
Molecular FormulaC4H5N3S2
Molecular Weight159.24 g/mol
Exact Mass158.99
IUPAC Name1,3-thiazol-2-ylthiourea
SMILESNC(=S)Nc1nccs1
InChIInChI=1S/C4H5N3S2/c5-3(8)7-4-6-1-2-9-4/h1-2H,(H3,5,6,7,8)
InChIKeyLOCOYCNSPKQNRY-UHFFFAOYSA-N
XLogP0.80
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 50.80
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-thiazol-2-ylthiourea?
The IUPAC name of 1,3-thiazol-2-ylthiourea (CID 2771008) is 1,3-thiazol-2-ylthiourea.
What is the SMILES notation for 1,3-thiazol-2-ylthiourea?
The canonical SMILES for 1,3-thiazol-2-ylthiourea is NC(=S)Nc1nccs1.
What is the InChIKey of 1,3-thiazol-2-ylthiourea?
The InChIKey is LOCOYCNSPKQNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S2/c5-3(8)7-4-6-1-2-9-4/h1-2H,(H3,5,6,7,8).
What are the key properties of 1,3-thiazol-2-ylthiourea?
1,3-thiazol-2-ylthiourea has a molecular weight of 159.24 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-ylthiourea is sourced from PubChem (CID 2771008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).