1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea

C8H12N4OS2 — CID 45177272

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea
SMILESCc1nsc(NC(=O)NC2CCSC2)n1
InChIInChI=1S/C8H12N4OS2/c1-5-9-8(15-12-5)11-7(13)10-6-2-3-14-4-6/h6H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyBHLIZJBDWNSSSO-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.47
Rot. Bonds2

About 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea

1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea (PubChem CID 45177272) has the molecular formula C8H12N4OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea
PubChem CID45177272
Molecular FormulaC8H12N4OS2
Molecular Weight244.34 g/mol
Exact Mass244.05
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea
SMILESCc1nsc(NC(=O)NC2CCSC2)n1
InChIInChI=1S/C8H12N4OS2/c1-5-9-8(15-12-5)11-7(13)10-6-2-3-14-4-6/h6H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKeyBHLIZJBDWNSSSO-UHFFFAOYSA-N
XLogP1.47
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea (CID 45177272) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea is Cc1nsc(NC(=O)NC2CCSC2)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea?
The InChIKey is BHLIZJBDWNSSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS2/c1-5-9-8(15-12-5)11-7(13)10-6-2-3-14-4-6/h6H,2-4H2,1H3,(H2,9,10,11,12,13).
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea?
1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea has a molecular weight of 244.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)-3-(thiolan-3-yl)urea is sourced from PubChem (CID 45177272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).