1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

C12H22N2O4S — CID 100848596

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1
InChIInChI=1S/C12H22N2O4S/c1-9(11-3-2-5-18-11)14-12(15)13-7-10-4-6-19(16,17)8-10/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9-,10+,11-/m0/s1
InChIKeyKXXXXWSTXRLURV-AXFHLTTASA-N
MW290.38 g/mol
LogP0.29
Rot. Bonds4

About 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (PubChem CID 100848596) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
PubChem CID100848596
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
SMILESC[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1
InChIInChI=1S/C12H22N2O4S/c1-9(11-3-2-5-18-11)14-12(15)13-7-10-4-6-19(16,17)8-10/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9-,10+,11-/m0/s1
InChIKeyKXXXXWSTXRLURV-AXFHLTTASA-N
XLogP0.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea with MolForge

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 100842514
4-[[1-(oxolan-2-yl)ethylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 79525677
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 71894810
1-[(2R)-2-methylsulfanylpropyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 97087333
2-[[2-[1-(oxolan-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 61198700
1-[(1-hydroxycyclobutyl)methyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 111438268
2-cyclohexyl-N-[2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamoylamino]ethyl]acetamide
CID 95313447
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021412

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea (CID 100848596) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is C[C@H](NC(=O)NC[C@H]1CCS(=O)(=O)C1)[C@@H]1CCCO1.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
The InChIKey is KXXXXWSTXRLURV-AXFHLTTASA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(11-3-2-5-18-11)14-12(15)13-7-10-4-6-19(16,17)8-10/h9-11H,2-8H2,1H3,(H2,13,14,15)/t9-,10+,11-/m0/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea has a molecular weight of 290.38 g/mol, XLogP of 0.29, 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]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea is sourced from PubChem (CID 100848596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).