S-methyl imidazole-1-carbothioate

C5H6N2OS — CID 59105486

IUPACS-methyl imidazole-1-carbothioate
SMILESCSC(=O)n1ccnc1
InChIInChI=1S/C5H6N2OS/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyQMPAFTJBDNJBRP-UHFFFAOYSA-N
MW142.18 g/mol
LogP1.21
Rot. Bonds

About S-methyl imidazole-1-carbothioate

S-methyl imidazole-1-carbothioate (PubChem CID 59105486) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is S-methyl imidazole-1-carbothioate.

Molecular Properties

Compound NameS-methyl imidazole-1-carbothioate
PubChem CID59105486
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC NameS-methyl imidazole-1-carbothioate
SMILESCSC(=O)n1ccnc1
InChIInChI=1S/C5H6N2OS/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyQMPAFTJBDNJBRP-UHFFFAOYSA-N
XLogP1.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl imidazole-1-carbothioate?
The IUPAC name of S-methyl imidazole-1-carbothioate (CID 59105486) is S-methyl imidazole-1-carbothioate.
What is the SMILES notation for S-methyl imidazole-1-carbothioate?
The canonical SMILES for S-methyl imidazole-1-carbothioate is CSC(=O)n1ccnc1.
What is the InChIKey of S-methyl imidazole-1-carbothioate?
The InChIKey is QMPAFTJBDNJBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3.
What are the key properties of S-methyl imidazole-1-carbothioate?
S-methyl imidazole-1-carbothioate has a molecular weight of 142.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl imidazole-1-carbothioate is sourced from PubChem (CID 59105486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).