1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea

C8H12N4OS2 — CID 99796137

IUPAC1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea
SMILESCN(C(=O)Nc1cnns1)[C@H]1CCSC1
InChIInChI=1S/C8H12N4OS2/c1-12(6-2-3-14-5-6)8(13)10-7-4-9-11-15-7/h4,6H,2-3,5H2,1H3,(H,10,13)/t6-/m0/s1
InChIKeyKZSXNUXKASQHFK-LURJTMIESA-N
MW244.34 g/mol
LogP1.51
Rot. Bonds2

About 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea

1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea (PubChem CID 99796137) has the molecular formula C8H12N4OS2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea
PubChem CID99796137
Molecular FormulaC8H12N4OS2
Molecular Weight244.34 g/mol
Exact Mass244.05
IUPAC Name1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea
SMILESCN(C(=O)Nc1cnns1)[C@H]1CCSC1
InChIInChI=1S/C8H12N4OS2/c1-12(6-2-3-14-5-6)8(13)10-7-4-9-11-15-7/h4,6H,2-3,5H2,1H3,(H,10,13)/t6-/m0/s1
InChIKeyKZSXNUXKASQHFK-LURJTMIESA-N
XLogP1.51
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea?
The IUPAC name of 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea (CID 99796137) is 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea.
What is the SMILES notation for 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea?
The canonical SMILES for 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea is CN(C(=O)Nc1cnns1)[C@H]1CCSC1.
What is the InChIKey of 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea?
The InChIKey is KZSXNUXKASQHFK-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4OS2/c1-12(6-2-3-14-5-6)8(13)10-7-4-9-11-15-7/h4,6H,2-3,5H2,1H3,(H,10,13)/t6-/m0/s1.
What are the key properties of 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea?
1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea has a molecular weight of 244.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(thiadiazol-5-yl)-1-[(3S)-thiolan-3-yl]urea is sourced from PubChem (CID 99796137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).