3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea

C24H46N2O2S2 — CID 43827670

IUPAC3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C24H46N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(2)24(29)25-23-19-21-30(27,28)22-23/h19H,3-18,20-22H2,1-2H3,(H,25,29)
InChIKeyIMSAHOBRADXWJV-UHFFFAOYSA-N
MW458.78 g/mol
LogP6.37
Rot. Bonds18

About 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea

3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea (PubChem CID 43827670) has the molecular formula C24H46N2O2S2 and a molecular weight of 458.78 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea
PubChem CID43827670
Molecular FormulaC24H46N2O2S2
Molecular Weight458.78 g/mol
Exact Mass458.30
IUPAC Name3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C24H46N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(2)24(29)25-23-19-21-30(27,28)22-23/h19H,3-18,20-22H2,1-2H3,(H,25,29)
InChIKeyIMSAHOBRADXWJV-UHFFFAOYSA-N
XLogP6.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.78
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea?
The IUPAC name of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea (CID 43827670) is 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea?
The canonical SMILES for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea is CCCCCCCCCCCCCCCCCCN(C)C(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea?
The InChIKey is IMSAHOBRADXWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-26(2)24(29)25-23-19-21-30(27,28)22-23/h19H,3-18,20-22H2,1-2H3,(H,25,29).
What are the key properties of 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea?
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea has a molecular weight of 458.78 g/mol, XLogP of 6.37, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea is sourced from PubChem (CID 43827670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).