4-chloro-3H-1,3-thiazole-2-thione

C3H2ClNS2 — CID 21312418

IUPAC4-chloro-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(Cl)cs1
InChIInChI=1S/C3H2ClNS2/c4-2-1-7-3(6)5-2/h1H,(H,5,6)
InChIKeyXBGGZVZRFXHGPX-UHFFFAOYSA-N
MW151.64 g/mol
LogP2.46
Rot. Bonds

About 4-chloro-3H-1,3-thiazole-2-thione

4-chloro-3H-1,3-thiazole-2-thione (PubChem CID 21312418) has the molecular formula C3H2ClNS2 and a molecular weight of 151.64 g/mol. Its IUPAC name is 4-chloro-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-chloro-3H-1,3-thiazole-2-thione
PubChem CID21312418
Molecular FormulaC3H2ClNS2
Molecular Weight151.64 g/mol
Exact Mass150.93
IUPAC Name4-chloro-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]c(Cl)cs1
InChIInChI=1S/C3H2ClNS2/c4-2-1-7-3(6)5-2/h1H,(H,5,6)
InChIKeyXBGGZVZRFXHGPX-UHFFFAOYSA-N
XLogP2.46
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.64
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-chloro-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-chloro-3H-1,3-thiazole-2-thione (CID 21312418) is 4-chloro-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-chloro-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-chloro-3H-1,3-thiazole-2-thione is S=c1[nH]c(Cl)cs1.
What is the InChIKey of 4-chloro-3H-1,3-thiazole-2-thione?
The InChIKey is XBGGZVZRFXHGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClNS2/c4-2-1-7-3(6)5-2/h1H,(H,5,6).
What are the key properties of 4-chloro-3H-1,3-thiazole-2-thione?
4-chloro-3H-1,3-thiazole-2-thione has a molecular weight of 151.64 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 21312418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).