1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea

C24H48N2O2S2 — CID 3794627

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C24H48N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-23(29)26-24(2)19-21-30(27,28)22-24/h3-22H2,1-2H3,(H2,25,26,29)
InChIKeyZJKXWODQDXBNLZ-UHFFFAOYSA-N
MW460.79 g/mol
LogP6.29
Rot. Bonds18

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea (PubChem CID 3794627) has the molecular formula C24H48N2O2S2 and a molecular weight of 460.79 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea
PubChem CID3794627
Molecular FormulaC24H48N2O2S2
Molecular Weight460.79 g/mol
Exact Mass460.32
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C24H48N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-23(29)26-24(2)19-21-30(27,28)22-24/h3-22H2,1-2H3,(H2,25,26,29)
InChIKeyZJKXWODQDXBNLZ-UHFFFAOYSA-N
XLogP6.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea (CID 3794627) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea?
The InChIKey is ZJKXWODQDXBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-23(29)26-24(2)19-21-30(27,28)22-24/h3-22H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-octadecylthiourea has a molecular weight of 460.79 g/mol, XLogP of 6.29, 18 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-octadecylthiourea is sourced from PubChem (CID 3794627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).