1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

C13H24N2O2S2 — CID 3497062

IUPAC1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESCCCCN(CCCC)C(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S2/c1-3-5-8-15(9-6-4-2)13(18)14-12-7-10-19(16,17)11-12/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,18)
InChIKeyYEILMHGSDCZEFN-UHFFFAOYSA-N
MW304.48 g/mol
LogP2.07
Rot. Bonds7

About 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea

1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (PubChem CID 3497062) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
PubChem CID3497062
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC Name1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
SMILESCCCCN(CCCC)C(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S2/c1-3-5-8-15(9-6-4-2)13(18)14-12-7-10-19(16,17)11-12/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,18)
InChIKeyYEILMHGSDCZEFN-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea (CID 3497062) is 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is CCCCN(CCCC)C(=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
The InChIKey is YEILMHGSDCZEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-3-5-8-15(9-6-4-2)13(18)14-12-7-10-19(16,17)11-12/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,14,18).
What are the key properties of 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea?
1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea has a molecular weight of 304.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 3497062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).