1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea

C9H16N2O2S2 — CID 3617448

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-3-5-10-8(14)11-9(2)4-6-15(12,13)7-9/h3H,1,4-7H2,2H3,(H2,10,11,14)
InChIKeyUHROJAJPLIKRPJ-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.21
Rot. Bonds3

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea (PubChem CID 3617448) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
PubChem CID3617448
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-3-5-10-8(14)11-9(2)4-6-15(12,13)7-9/h3H,1,4-7H2,2H3,(H2,10,11,14)
InChIKeyUHROJAJPLIKRPJ-UHFFFAOYSA-N
XLogP0.21
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea (CID 3617448) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea is C=CCNC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The InChIKey is UHROJAJPLIKRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-3-5-10-8(14)11-9(2)4-6-15(12,13)7-9/h3H,1,4-7H2,2H3,(H2,10,11,14).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea has a molecular weight of 248.37 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3617448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).