3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea

C10H16N2O3S — CID 94594481

IUPAC3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea
SMILESC#CCN(CC)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O3S/c1-3-6-12(4-2)10(13)11-9-5-7-16(14,15)8-9/h1,9H,4-8H2,2H3,(H,11,13)/t9-/m1/s1
InChIKeyHIRJBQMBJZEFRW-SECBINFHSA-N
MW244.32 g/mol
LogP-0.16
Rot. Bonds3

About 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea

3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea (PubChem CID 94594481) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea
PubChem CID94594481
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea
SMILESC#CCN(CC)C(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H16N2O3S/c1-3-6-12(4-2)10(13)11-9-5-7-16(14,15)8-9/h1,9H,4-8H2,2H3,(H,11,13)/t9-/m1/s1
InChIKeyHIRJBQMBJZEFRW-SECBINFHSA-N
XLogP-0.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 139000231
3-[(1,1-dioxothiolan-3-yl)carbamoyl-ethylamino]propanoic acid
CID 61183235
1-N-(1,1-dioxothiolan-3-yl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149217
3-[(3R)-1,1-dioxothiolan-3-yl]-1,1-dimethylurea
CID 7361259
2-[(1,1-dioxothiolan-3-yl)amino]-N,N-diethylpropanamide
CID 43112784
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 47238302
1-cycloheptyl-3-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47237189
N-ethyl-N-prop-2-ynylcyclopropanecarboxamide
CID 78970835

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea?
The IUPAC name of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea (CID 94594481) is 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea.
What is the SMILES notation for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea?
The canonical SMILES for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea is C#CCN(CC)C(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea?
The InChIKey is HIRJBQMBJZEFRW-SECBINFHSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-3-6-12(4-2)10(13)11-9-5-7-16(14,15)8-9/h1,9H,4-8H2,2H3,(H,11,13)/t9-/m1/s1.
What are the key properties of 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea?
3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea has a molecular weight of 244.32 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-1-prop-2-ynylurea is sourced from PubChem (CID 94594481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).