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

C8H14N2O3S — CID 7039068

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S/c1-2-4-9-8(11)10-7-3-5-14(12,13)6-7/h2,7H,1,3-6H2,(H2,9,10,11)/t7-/m1/s1
InChIKeyTWOYYRYFSBHIFR-SSDOTTSWSA-N
MW218.28 g/mol
LogP-0.34
Rot. Bonds3

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

1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea (PubChem CID 7039068) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea
PubChem CID7039068
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O3S/c1-2-4-9-8(11)10-7-3-5-14(12,13)6-7/h2,7H,1,3-6H2,(H2,9,10,11)/t7-/m1/s1
InChIKeyTWOYYRYFSBHIFR-SSDOTTSWSA-N
XLogP-0.34
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea (CID 7039068) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea is C=CCNC(=O)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea?
The InChIKey is TWOYYRYFSBHIFR-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-2-4-9-8(11)10-7-3-5-14(12,13)6-7/h2,7H,1,3-6H2,(H2,9,10,11)/t7-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea has a molecular weight of 218.28 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-prop-2-enylurea is sourced from PubChem (CID 7039068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).