1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea

C12H24N4S2 — CID 57248957

IUPAC1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea
SMILESCCCCNC(=S)N(CCCC)N1CCNC1=S
InChIInChI=1S/C12H24N4S2/c1-3-5-7-13-11(17)15(9-6-4-2)16-10-8-14-12(16)18/h3-10H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyFPJCLVFSIQWUBN-UHFFFAOYSA-N
MW288.49 g/mol
LogP1.87
Rot. Bonds7

About 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea

1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea (PubChem CID 57248957) has the molecular formula C12H24N4S2 and a molecular weight of 288.49 g/mol. Its IUPAC name is 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea.

Molecular Properties

Compound Name1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea
PubChem CID57248957
Molecular FormulaC12H24N4S2
Molecular Weight288.49 g/mol
Exact Mass288.14
IUPAC Name1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea
SMILESCCCCNC(=S)N(CCCC)N1CCNC1=S
InChIInChI=1S/C12H24N4S2/c1-3-5-7-13-11(17)15(9-6-4-2)16-10-8-14-12(16)18/h3-10H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyFPJCLVFSIQWUBN-UHFFFAOYSA-N
XLogP1.87
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea?
The IUPAC name of 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea (CID 57248957) is 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea.
What is the SMILES notation for 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea?
The canonical SMILES for 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea is CCCCNC(=S)N(CCCC)N1CCNC1=S.
What is the InChIKey of 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea?
The InChIKey is FPJCLVFSIQWUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c1-3-5-7-13-11(17)15(9-6-4-2)16-10-8-14-12(16)18/h3-10H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea?
1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea has a molecular weight of 288.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-1-(2-sulfanylideneimidazolidin-1-yl)thiourea is sourced from PubChem (CID 57248957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).