3-butan-2-yl-2-sulfanylideneimidazolidin-4-one

C7H12N2OS — CID 18582246

IUPAC3-butan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)N1C(=O)CNC1=S
InChIInChI=1S/C7H12N2OS/c1-3-5(2)9-6(10)4-8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11)
InChIKeyOEZFDTBNAXLZAV-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.50
Rot. Bonds2

About 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one

3-butan-2-yl-2-sulfanylideneimidazolidin-4-one (PubChem CID 18582246) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-sulfanylideneimidazolidin-4-one
PubChem CID18582246
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-butan-2-yl-2-sulfanylideneimidazolidin-4-one
SMILESCCC(C)N1C(=O)CNC1=S
InChIInChI=1S/C7H12N2OS/c1-3-5(2)9-6(10)4-8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11)
InChIKeyOEZFDTBNAXLZAV-UHFFFAOYSA-N
XLogP0.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Propan-2-yl)imidazolidine-2,4-dione
CID 568085
4-Imidazolidinone, 5-methyl-3-(2-propenyl)-2-thioxo-
CID 3038117
1-Acetyl-2-thiohydantoin
CID 684551
3-(2-Aminoethyl)-2-thioxo-4-imidazolidinone
CID 3032286
Methylthiohydantoin
CID 3037576
5-Methyl-2-thioxo-4-imidazolidinone
CID 3032907
Hydantoin, 3-(3-(dimethylamino)propyl)-2-thio-, hydrochloride
CID 3070465
1-Acetylimidazolidinethione
CID 1540450
3-Butyl-2-thioxoimidazolidin-4-one
CID 4218308
3-Isopropyl-2-thiohydantoin
CID 2726741
Hydantoin, 3-(3-(dimethylamino)propyl)-5-methyl-2-thio-, hydrochloride
CID 3070469
Hydantoin, 3-(3-(diethylamino)propyl)-5-methyl-2-thio-, hydrochloride
CID 3070483

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one (CID 18582246) is 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one is CCC(C)N1C(=O)CNC1=S.
What is the InChIKey of 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OEZFDTBNAXLZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-5(2)9-6(10)4-8-7(9)11/h5H,3-4H2,1-2H3,(H,8,11).
What are the key properties of 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one?
3-butan-2-yl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 172.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 18582246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).