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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Related Compounds

3-(4-aminophenyl)-1-methyl-1-(thiolan-3-yl)urea
CID 43469117
1-methyl-3-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)-1-(thiolan-3-yl)urea
CID 75433159
2-methoxy-4-[[methyl(thiolan-3-yl)carbamoyl]amino]benzoic acid
CID 107209387
4,5-dimethyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114068
N-methyl-3-oxo-N-(thiolan-3-yl)butanamide
CID 43296752
methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
CID 112616550
3-iodo-N-methyl-N-(thiolan-3-yl)benzamide
CID 55137571
2,2-dimethyl-N-(thiadiazol-5-yl)cyclopropane-1-carboxamide
CID 130977857
(E)-3-cyclopropyl-N-(thiadiazol-5-yl)prop-2-enamide
CID 131234805
1,1-bis(2-methylsulfanylethyl)-3-(thiadiazol-5-yl)urea
CID 118947903
3-[[[methyl(thiolan-3-yl)carbamoyl]amino]methyl]benzoic acid
CID 61198361
(2S)-3-(1H-imidazol-5-yl)-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 61197411

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).