1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea

C13H20N2O4S — CID 95134554

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea
SMILESC[C@H](Cc1ccco1)NC(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O4S/c1-10(8-12-4-3-6-19-12)14-13(16)15(2)11-5-7-20(17,18)9-11/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyRWFYMGAIVVVHAC-MNOVXSKESA-N
MW300.38 g/mol
LogP1.04
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea (PubChem CID 95134554) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea
PubChem CID95134554
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea
SMILESC[C@H](Cc1ccco1)NC(=O)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O4S/c1-10(8-12-4-3-6-19-12)14-13(16)15(2)11-5-7-20(17,18)9-11/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyRWFYMGAIVVVHAC-MNOVXSKESA-N
XLogP1.04
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea with MolForge

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(furan-2-ylmethoxy)propyl]-1-methylurea
CID 94174512
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109046549
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 3759925
4-N-(1,1-dioxothiolan-3-yl)-1-N-(furan-2-ylmethyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109147772
N-(1,1-dioxothiolan-3-yl)-N-methylfuran-2-carboxamide
CID 2790131
3-[acetyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113118032
2-[(1,1-dioxothiolan-3-yl)-(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 18142864
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-(4-fluorophenyl)ethyl]-1-methylurea
CID 94180332
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 102565822
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(furan-2-yl)propanamide
CID 110296624
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)formamide
CID 99976891

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea (CID 95134554) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea is C[C@H](Cc1ccco1)NC(=O)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea?
The InChIKey is RWFYMGAIVVVHAC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(8-12-4-3-6-19-12)14-13(16)15(2)11-5-7-20(17,18)9-11/h3-4,6,10-11H,5,7-9H2,1-2H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea has a molecular weight of 300.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]-1-methylurea is sourced from PubChem (CID 95134554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).