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

C10H20N2O4S — CID 97096207

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O4S/c1-2-9(6-13)12-10(14)11-5-8-3-4-17(15,16)7-8/h8-9,13H,2-7H2,1H3,(H2,11,12,14)/t8-,9+/m1/s1
InChIKeyRWRFKYBENTUXTM-BDAKNGLRSA-N
MW264.35 g/mol
LogP-0.51
Rot. Bonds5

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

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 97096207) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID97096207
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)NC[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O4S/c1-2-9(6-13)12-10(14)11-5-8-3-4-17(15,16)7-8/h8-9,13H,2-7H2,1H3,(H2,11,12,14)/t8-,9+/m1/s1
InChIKeyRWRFKYBENTUXTM-BDAKNGLRSA-N
XLogP-0.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103920095
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
N-[(2R)-1-hydroxybutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 103919820
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 100848596
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450
(2R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910234
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylpentanamide
CID 54915645
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 97096207) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)NC[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is RWRFKYBENTUXTM-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-2-9(6-13)12-10(14)11-5-8-3-4-17(15,16)7-8/h8-9,13H,2-7H2,1H3,(H2,11,12,14)/t8-,9+/m1/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 264.35 g/mol, XLogP of -0.51, 5 rotatable bonds, 3 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-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97096207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).