1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea

C10H20N2O3S2 — CID 113218995

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S2/c1-12(9-4-7-17(13,14)8-9)10(16)11-5-3-6-15-2/h9H,3-8H2,1-2H3,(H,11,16)
InChIKeyOKPGXXMXZKXNRK-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.02
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea

1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 113218995) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID113218995
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O3S2/c1-12(9-4-7-17(13,14)8-9)10(16)11-5-3-6-15-2/h9H,3-8H2,1-2H3,(H,11,16)
InChIKeyOKPGXXMXZKXNRK-UHFFFAOYSA-N
XLogP0.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 16564052
3-amino-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 82287182
N-(1,1-dioxothiolan-3-yl)-5-(3-methoxypropylamino)-N-methylpyrazine-2-carboxamide
CID 109276240
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
1-(1-cyclopropylethyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 115577724
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251715
N'-(1,1-dioxothiolan-3-yl)-N-(3-hydroxypropyl)-N'-methyloxamide
CID 108524192
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 7058890
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea (CID 113218995) is 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is OKPGXXMXZKXNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-12(9-4-7-17(13,14)8-9)10(16)11-5-3-6-15-2/h9H,3-8H2,1-2H3,(H,11,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 280.41 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 113218995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).