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

C10H18N2O2S2 — CID 3501839

IUPAC1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(C)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O2S2/c1-4-6-11-9(15)12(3)10(2)5-7-16(13,14)8-10/h4H,1,5-8H2,2-3H3,(H,11,15)
InChIKeyAGQLEYPCSSNPLH-UHFFFAOYSA-N
MW262.40 g/mol
LogP0.56
Rot. Bonds3

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

1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea (PubChem CID 3501839) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
PubChem CID3501839
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(C)C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H18N2O2S2/c1-4-6-11-9(15)12(3)10(2)5-7-16(13,14)8-10/h4H,1,5-8H2,2-3H3,(H,11,15)
InChIKeyAGQLEYPCSSNPLH-UHFFFAOYSA-N
XLogP0.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.56
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-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea (CID 3501839) is 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea is C=CCNC(=S)N(C)C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
The InChIKey is AGQLEYPCSSNPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-4-6-11-9(15)12(3)10(2)5-7-16(13,14)8-10/h4H,1,5-8H2,2-3H3,(H,11,15).
What are the key properties of 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea?
1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea has a molecular weight of 262.40 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3501839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).