4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one

C8H14N4OS — CID 130008289

IUPAC4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
SMILESCCCCN1C(=S)NC2NC(=O)NC21
InChIInChI=1S/C8H14N4OS/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13)
InChIKeyCLWBVCFJTHVFIJ-UHFFFAOYSA-N
MW214.29 g/mol
LogP-0.06
Rot. Bonds3

About 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one

4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one (PubChem CID 130008289) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
PubChem CID130008289
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC Name4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one
SMILESCCCCN1C(=S)NC2NC(=O)NC21
InChIInChI=1S/C8H14N4OS/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13)
InChIKeyCLWBVCFJTHVFIJ-UHFFFAOYSA-N
XLogP-0.06
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-4-ethyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 702901
4-[(3aR,6aR)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]butanoate
CID 6948548
4-(2-methylbutyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 18339352
6-methyl-4-propyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 5150697
(3aS,6aS)-6-methyl-4-propyl-1,3,3a,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dione
CID 938527
1-butyldiaziridin-3-one
CID 67624935
(3aR,6aS)-5,5-dioxo-3-pentyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole-2-thione
CID 7138828
4-(propan-2-yloxymethyl)-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 66779108
3-butyl-2-ethylimidazolidin-4-one
CID 83238160
(2S)-5-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-2-aminopentanoic acid
CID 7300382
5,7-dibutyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
CID 118596999
1-butyl-5-tert-butylpyrrolidin-2-one
CID 139951377

Frequently Asked Questions

What is the IUPAC name of 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one?
The IUPAC name of 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one (CID 130008289) is 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one.
What is the SMILES notation for 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one?
The canonical SMILES for 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one is CCCCN1C(=S)NC2NC(=O)NC21.
What is the InChIKey of 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one?
The InChIKey is CLWBVCFJTHVFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-2-3-4-12-6-5(10-8(12)14)9-7(13)11-6/h5-6H,2-4H2,1H3,(H,10,14)(H2,9,11,13).
What are the key properties of 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one?
4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one has a molecular weight of 214.29 g/mol, XLogP of -0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-sulfanylidene-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-2-one is sourced from PubChem (CID 130008289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).