1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea

C11H21N3O3S — CID 165452330

IUPAC1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea
SMILESCCNC(=O)NCC12CCCS(=O)(=O)C1CNC2
InChIInChI=1S/C11H21N3O3S/c1-2-13-10(15)14-8-11-4-3-5-18(16,17)9(11)6-12-7-11/h9,12H,2-8H2,1H3,(H2,13,14,15)
InChIKeyKMMJIZLNNCJYHQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP-0.53
Rot. Bonds3

About 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea

1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea (PubChem CID 165452330) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea
PubChem CID165452330
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea
SMILESCCNC(=O)NCC12CCCS(=O)(=O)C1CNC2
InChIInChI=1S/C11H21N3O3S/c1-2-13-10(15)14-8-11-4-3-5-18(16,17)9(11)6-12-7-11/h9,12H,2-8H2,1H3,(H2,13,14,15)
InChIKeyKMMJIZLNNCJYHQ-UHFFFAOYSA-N
XLogP-0.53
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea with MolForge

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Related Compounds

1-(4,4-dimethylpyrrolidin-3-yl)-3-ethylurea
CID 165445323
1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]ethanone
CID 165452326
1,3-diethylurea;ethane
CID 142885504
1-ethyl-3-[2-[(2R)-pyrrolidin-2-yl]ethyl]urea
CID 104972281
1-[1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]cyclopentyl]-3-ethylurea;hydrochloride
CID 120659189
1-ethyl-3-[[1-[(1R)-1-hydroxy-2-methylpropyl]cyclopropyl]methyl]urea
CID 97335162
2-(2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl)acetic acid
CID 18335043
(3R)-N-ethyl-3-hydroxypiperidine-3-carboxamide
CID 124673250
1-ethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]urea
CID 130621364
1-(ethylcarbamoylamino)-N-(2-piperidin-3-ylethyl)cyclopentane-1-carboxamide;hydrochloride
CID 119555858
1-[4a-(aminomethyl)-1,1-dioxo-2,3,4,5,7,7a-hexahydrothiopyrano[2,3-c]pyrrol-6-yl]-2-methoxyethanone
CID 165460067
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 65120275

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea?
The IUPAC name of 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea (CID 165452330) is 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea.
What is the SMILES notation for 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea?
The canonical SMILES for 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea is CCNC(=O)NCC12CCCS(=O)(=O)C1CNC2.
What is the InChIKey of 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea?
The InChIKey is KMMJIZLNNCJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-2-13-10(15)14-8-11-4-3-5-18(16,17)9(11)6-12-7-11/h9,12H,2-8H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea?
1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea has a molecular weight of 275.37 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxo-3,4,5,6,7,7a-hexahydro-2H-thiopyrano[2,3-c]pyrrol-4a-yl)methyl]-3-ethylurea is sourced from PubChem (CID 165452330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).