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

C17H32N2O2S2 — CID 43828440

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C17H32N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-18-17(22)19-16-12-14-23(20,21)15-16/h12H,2-11,13-15H2,1H3,(H2,18,19,22)
InChIKeyCNNBTPSIHJWIOR-UHFFFAOYSA-N
MW360.59 g/mol
LogP3.68
Rot. Bonds12

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

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea (PubChem CID 43828440) has the molecular formula C17H32N2O2S2 and a molecular weight of 360.59 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea
PubChem CID43828440
Molecular FormulaC17H32N2O2S2
Molecular Weight360.59 g/mol
Exact Mass360.19
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea
SMILESCCCCCCCCCCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C17H32N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-18-17(22)19-16-12-14-23(20,21)15-16/h12H,2-11,13-15H2,1H3,(H2,18,19,22)
InChIKeyCNNBTPSIHJWIOR-UHFFFAOYSA-N
XLogP3.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 53.68
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
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
CID 43827372
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-propylthiourea
CID 100827265

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea (CID 43828440) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea is CCCCCCCCCCCCNC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea?
The InChIKey is CNNBTPSIHJWIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-18-17(22)19-16-12-14-23(20,21)15-16/h12H,2-11,13-15H2,1H3,(H2,18,19,22).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-dodecylthiourea has a molecular weight of 360.59 g/mol, XLogP of 3.68, 12 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-dodecylthiourea is sourced from PubChem (CID 43828440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).