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

C5H6N2S2 — CID 2744365

IUPAC2-methyl-1,3-thiazole-4-carbothioamide
SMILESCc1nc(C(N)=S)cs1
InChIInChI=1S/C5H6N2S2/c1-3-7-4(2-9-3)5(6)8/h2H,1H3,(H2,6,8)
InChIKeyDIOPPULTIGEDCB-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.09
Rot. Bonds1

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

2-methyl-1,3-thiazole-4-carbothioamide (PubChem CID 2744365) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 2-methyl-1,3-thiazole-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-1,3-thiazole-4-carbothioamide
PubChem CID2744365
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name2-methyl-1,3-thiazole-4-carbothioamide
SMILESCc1nc(C(N)=S)cs1
InChIInChI=1S/C5H6N2S2/c1-3-7-4(2-9-3)5(6)8/h2H,1H3,(H2,6,8)
InChIKeyDIOPPULTIGEDCB-UHFFFAOYSA-N
XLogP1.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 2-methyl-1,3-thiazole-4-carbothioamide?
The IUPAC name of 2-methyl-1,3-thiazole-4-carbothioamide (CID 2744365) is 2-methyl-1,3-thiazole-4-carbothioamide.
What is the SMILES notation for 2-methyl-1,3-thiazole-4-carbothioamide?
The canonical SMILES for 2-methyl-1,3-thiazole-4-carbothioamide is Cc1nc(C(N)=S)cs1.
What is the InChIKey of 2-methyl-1,3-thiazole-4-carbothioamide?
The InChIKey is DIOPPULTIGEDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-3-7-4(2-9-3)5(6)8/h2H,1H3,(H2,6,8).
What are the key properties of 2-methyl-1,3-thiazole-4-carbothioamide?
2-methyl-1,3-thiazole-4-carbothioamide has a molecular weight of 158.25 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-thiazole-4-carbothioamide is sourced from PubChem (CID 2744365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).