2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole

C7H7N3S2 — CID 2804413

IUPAC2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILESCSc1nnc(-n2cccc2)s1
InChIInChI=1S/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3
InChIKeyMXSQSTRMPKEEDC-UHFFFAOYSA-N
MW197.29 g/mol
LogP2.05
Rot. Bonds2

About 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole

2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole (PubChem CID 2804413) has the molecular formula C7H7N3S2 and a molecular weight of 197.29 g/mol. Its IUPAC name is 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole
PubChem CID2804413
Molecular FormulaC7H7N3S2
Molecular Weight197.29 g/mol
Exact Mass197.01
IUPAC Name2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole
SMILESCSc1nnc(-n2cccc2)s1
InChIInChI=1S/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3
InChIKeyMXSQSTRMPKEEDC-UHFFFAOYSA-N
XLogP2.05
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole (CID 2804413) is 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole is CSc1nnc(-n2cccc2)s1.
What is the InChIKey of 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole?
The InChIKey is MXSQSTRMPKEEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S2/c1-11-7-9-8-6(12-7)10-4-2-3-5-10/h2-5H,1H3.
What are the key properties of 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole?
2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole has a molecular weight of 197.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-pyrrol-1-yl-1,3,4-thiadiazole is sourced from PubChem (CID 2804413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).