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

C23H44N2O2S2 — CID 43827372

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C23H44N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-23(28)25-22-18-20-29(26,27)21-22/h18H,2-17,19-21H2,1H3,(H2,24,25,28)
InChIKeyMOIZWXCDRZFTDK-UHFFFAOYSA-N
MW444.75 g/mol
LogP6.02
Rot. Bonds18

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

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea (PubChem CID 43827372) has the molecular formula C23H44N2O2S2 and a molecular weight of 444.75 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
PubChem CID43827372
Molecular FormulaC23H44N2O2S2
Molecular Weight444.75 g/mol
Exact Mass444.28
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C23H44N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-23(28)25-22-18-20-29(26,27)21-22/h18H,2-17,19-21H2,1H3,(H2,24,25,28)
InChIKeyMOIZWXCDRZFTDK-UHFFFAOYSA-N
XLogP6.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.75
LogP ≤ 56.02
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'}

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Related Compounds

1-Cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
CID 5102303
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3756827
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3845358
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 4204062
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea
CID 5101313
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-methyl-1-octadecylthiourea
CID 43827670
1-(6-Aminohexyl)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828134
1,1-Dibutyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828291
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea
CID 43828440
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-propylthiourea
CID 100827265

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea (CID 43827372) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea?
The InChIKey is MOIZWXCDRZFTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-23(28)25-22-18-20-29(26,27)21-22/h18H,2-17,19-21H2,1H3,(H2,24,25,28).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea has a molecular weight of 444.75 g/mol, XLogP of 6.02, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea is sourced from PubChem (CID 43827372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).