2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide

C6H8N2S3 — CID 139786277

IUPAC2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide
SMILESCSc1sc(C)nc1C(N)=S
InChIInChI=1S/C6H8N2S3/c1-3-8-4(5(7)9)6(10-2)11-3/h1-2H3,(H2,7,9)
InChIKeyKKPLHLUCZJZMKC-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.81
Rot. Bonds2

About 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide

2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide (PubChem CID 139786277) has the molecular formula C6H8N2S3 and a molecular weight of 204.34 g/mol. Its IUPAC name is 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide
PubChem CID139786277
Molecular FormulaC6H8N2S3
Molecular Weight204.34 g/mol
Exact Mass203.98
IUPAC Name2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide
SMILESCSc1sc(C)nc1C(N)=S
InChIInChI=1S/C6H8N2S3/c1-3-8-4(5(7)9)6(10-2)11-3/h1-2H3,(H2,7,9)
InChIKeyKKPLHLUCZJZMKC-UHFFFAOYSA-N
XLogP1.81
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide (CID 139786277) is 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide is CSc1sc(C)nc1C(N)=S.
What is the InChIKey of 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide?
The InChIKey is KKPLHLUCZJZMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2S3/c1-3-8-4(5(7)9)6(10-2)11-3/h1-2H3,(H2,7,9).
What are the key properties of 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide?
2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide has a molecular weight of 204.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfanyl-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 139786277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).