1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea

C14H22N4O3S — CID 126450386

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
SMILESCCN(C(=O)NCc1n[nH]c2c1CCC2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-2-18(10-6-7-22(20,21)9-10)14(19)15-8-13-11-4-3-5-12(11)16-17-13/h10H,2-9H2,1H3,(H,15,19)(H,16,17)/t10-/m1/s1
InChIKeyYNKYXRHBZNKSSZ-SNVBAGLBSA-N
MW326.42 g/mol
LogP0.62
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea

1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea (PubChem CID 126450386) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
PubChem CID126450386
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
SMILESCCN(C(=O)NCc1n[nH]c2c1CCC2)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-2-18(10-6-7-22(20,21)9-10)14(19)15-8-13-11-4-3-5-12(11)16-17-13/h10H,2-9H2,1H3,(H,15,19)(H,16,17)/t10-/m1/s1
InChIKeyYNKYXRHBZNKSSZ-SNVBAGLBSA-N
XLogP0.62
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4,5-dihydro-1H-imidazole-2-carboxamide
CID 91901995
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 52528292
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915123
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 109259257
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea (CID 126450386) is 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea is CCN(C(=O)NCc1n[nH]c2c1CCC2)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
The InChIKey is YNKYXRHBZNKSSZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-2-18(10-6-7-22(20,21)9-10)14(19)15-8-13-11-4-3-5-12(11)16-17-13/h10H,2-9H2,1H3,(H,15,19)(H,16,17)/t10-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea?
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea has a molecular weight of 326.42 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea is sourced from PubChem (CID 126450386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).