ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione

C12H27N3OS — CID 170589290

IUPACethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione
SMILESCC.CC.CNCC(C)=O.Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C4H6N2S.C4H9NO.2C2H6/c1-3-2-5-4(7)6-3;1-4(6)3-5-2;2*1-2/h2H,1H3,(H2,5,6,7);5H,3H2,1-2H3;2*1-2H3
InChIKeyHLPITNMZSUOMOH-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.23
Rot. Bonds2

About ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione

ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione (PubChem CID 170589290) has the molecular formula C12H27N3OS and a molecular weight of 261.43 g/mol. Its IUPAC name is ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Nameethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione
PubChem CID170589290
Molecular FormulaC12H27N3OS
Molecular Weight261.43 g/mol
Exact Mass261.19
IUPAC Nameethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione
SMILESCC.CC.CNCC(C)=O.Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C4H6N2S.C4H9NO.2C2H6/c1-3-2-5-4(7)6-3;1-4(6)3-5-2;2*1-2/h2H,1H3,(H2,5,6,7);5H,3H2,1-2H3;2*1-2H3
InChIKeyHLPITNMZSUOMOH-UHFFFAOYSA-N
XLogP3.23
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
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 ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione?
The IUPAC name of ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione (CID 170589290) is ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione?
The canonical SMILES for ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione is CC.CC.CNCC(C)=O.Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione?
The InChIKey is HLPITNMZSUOMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S.C4H9NO.2C2H6/c1-3-2-5-4(7)6-3;1-4(6)3-5-2;2*1-2/h2H,1H3,(H2,5,6,7);5H,3H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione?
ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione has a molecular weight of 261.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(methylamino)propan-2-one;4-methyl-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 170589290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).