1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea

C13H20N4OS2 — CID 97030065

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea
SMILESCCS[C@@H]1CCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C13H20N4OS2/c1-2-19-10-5-3-4-9(10)14-12(18)15-13-17-16-11(20-13)8-6-7-8/h8-10H,2-7H2,1H3,(H2,14,15,17,18)/t9-,10-/m1/s1
InChIKeyLURLTOGJIOGRFR-NXEZZACHSA-N
MW312.46 g/mol
LogP3.21
Rot. Bonds5

About 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea (PubChem CID 97030065) has the molecular formula C13H20N4OS2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea
PubChem CID97030065
Molecular FormulaC13H20N4OS2
Molecular Weight312.46 g/mol
Exact Mass312.11
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea
SMILESCCS[C@@H]1CCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1
InChIInChI=1S/C13H20N4OS2/c1-2-19-10-5-3-4-9(10)14-12(18)15-13-17-16-11(20-13)8-6-7-8/h8-10H,2-7H2,1H3,(H2,14,15,17,18)/t9-,10-/m1/s1
InChIKeyLURLTOGJIOGRFR-NXEZZACHSA-N
XLogP3.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea (CID 97030065) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea is CCS[C@@H]1CCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea?
The InChIKey is LURLTOGJIOGRFR-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20N4OS2/c1-2-19-10-5-3-4-9(10)14-12(18)15-13-17-16-11(20-13)8-6-7-8/h8-10H,2-7H2,1H3,(H2,14,15,17,18)/t9-,10-/m1/s1.
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea has a molecular weight of 312.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,2R)-2-ethylsulfanylcyclopentyl]urea is sourced from PubChem (CID 97030065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).