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

C12H22N2O2S2 — CID 3619233

IUPAC1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-3-5-8-14(12(17)13-7-4-2)11-6-9-18(15,16)10-11/h4,11H,2-3,5-10H2,1H3,(H,13,17)
InChIKeyIRCUHKYGWXRUHD-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.34
Rot. Bonds6

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

1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea (PubChem CID 3619233) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
PubChem CID3619233
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O2S2/c1-3-5-8-14(12(17)13-7-4-2)11-6-9-18(15,16)10-11/h4,11H,2-3,5-10H2,1H3,(H,13,17)
InChIKeyIRCUHKYGWXRUHD-UHFFFAOYSA-N
XLogP1.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea (CID 3619233) is 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea is C=CCNC(=S)N(CCCC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The InChIKey is IRCUHKYGWXRUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-3-5-8-14(12(17)13-7-4-2)11-6-9-18(15,16)10-11/h4,11H,2-3,5-10H2,1H3,(H,13,17).
What are the key properties of 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea has a molecular weight of 290.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3619233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).