1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide

C8H8N4S2 — CID 114654301

IUPAC1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide
SMILESCc1nnc(-n2cccc2C(N)=S)s1
InChIInChI=1S/C8H8N4S2/c1-5-10-11-8(14-5)12-4-2-3-6(12)7(9)13/h2-4H,1H3,(H2,9,13)
InChIKeyIEGWYMRUSCRJNC-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.27
Rot. Bonds2

About 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide

1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide (PubChem CID 114654301) has the molecular formula C8H8N4S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide
PubChem CID114654301
Molecular FormulaC8H8N4S2
Molecular Weight224.31 g/mol
Exact Mass224.02
IUPAC Name1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide
SMILESCc1nnc(-n2cccc2C(N)=S)s1
InChIInChI=1S/C8H8N4S2/c1-5-10-11-8(14-5)12-4-2-3-6(12)7(9)13/h2-4H,1H3,(H2,9,13)
InChIKeyIEGWYMRUSCRJNC-UHFFFAOYSA-N
XLogP1.27
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide (CID 114654301) is 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide is Cc1nnc(-n2cccc2C(N)=S)s1.
What is the InChIKey of 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide?
The InChIKey is IEGWYMRUSCRJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S2/c1-5-10-11-8(14-5)12-4-2-3-6(12)7(9)13/h2-4H,1H3,(H2,9,13).
What are the key properties of 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide?
1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide has a molecular weight of 224.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114654301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).