5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione

C10H7Cl2NS2 — CID 43845226

IUPAC5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]cc(Cc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C10H7Cl2NS2/c11-8-2-1-6(4-9(8)12)3-7-5-13-10(14)15-7/h1-2,4-5H,3H2,(H,13,14)
InChIKeyYYQJWAFIPMNQAI-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.70
Rot. Bonds2

About 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione

5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione (PubChem CID 43845226) has the molecular formula C10H7Cl2NS2 and a molecular weight of 276.21 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione
PubChem CID43845226
Molecular FormulaC10H7Cl2NS2
Molecular Weight276.21 g/mol
Exact Mass274.94
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione
SMILESS=c1[nH]cc(Cc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C10H7Cl2NS2/c11-8-2-1-6(4-9(8)12)3-7-5-13-10(14)15-7/h1-2,4-5H,3H2,(H,13,14)
InChIKeyYYQJWAFIPMNQAI-UHFFFAOYSA-N
XLogP4.70
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.70
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 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione (CID 43845226) is 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione is S=c1[nH]cc(Cc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
The InChIKey is YYQJWAFIPMNQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2NS2/c11-8-2-1-6(4-9(8)12)3-7-5-13-10(14)15-7/h1-2,4-5H,3H2,(H,13,14).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione?
5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione has a molecular weight of 276.21 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 43845226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).