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

C13H15N5OS2 — CID 75433159

IUPAC1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea
SMILESCN(C(=O)Nc1nc(-c2cccnc2)ns1)C1CCSC1
InChIInChI=1S/C13H15N5OS2/c1-18(10-4-6-20-8-10)13(19)16-12-15-11(17-21-12)9-3-2-5-14-7-9/h2-3,5,7,10H,4,6,8H2,1H3,(H,15,16,17,19)
InChIKeyWISOARDZLAPBNE-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.57
Rot. Bonds3

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

1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea (PubChem CID 75433159) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea
PubChem CID75433159
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea
SMILESCN(C(=O)Nc1nc(-c2cccnc2)ns1)C1CCSC1
InChIInChI=1S/C13H15N5OS2/c1-18(10-4-6-20-8-10)13(19)16-12-15-11(17-21-12)9-3-2-5-14-7-9/h2-3,5,7,10H,4,6,8H2,1H3,(H,15,16,17,19)
InChIKeyWISOARDZLAPBNE-UHFFFAOYSA-N
XLogP2.57
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea?
The IUPAC name of 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea (CID 75433159) is 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea.
What is the SMILES notation for 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea?
The canonical SMILES for 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea is CN(C(=O)Nc1nc(-c2cccnc2)ns1)C1CCSC1.
What is the InChIKey of 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea?
The InChIKey is WISOARDZLAPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-18(10-4-6-20-8-10)13(19)16-12-15-11(17-21-12)9-3-2-5-14-7-9/h2-3,5,7,10H,4,6,8H2,1H3,(H,15,16,17,19).
What are the key properties of 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea?
1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea has a molecular weight of 321.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea is sourced from PubChem (CID 75433159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).