(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione

C18H35N3S — CID 46902192

IUPAC(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESCC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC(C)C)CC1
InChIInChI=1S/C18H35N3S/c1-5-15(4)17-12-19-18(22)21(17)13-16-7-10-20(11-8-16)9-6-14(2)3/h14-17H,5-13H2,1-4H3,(H,19,22)/t15-,17+/m0/s1
InChIKeyIAHHINOQAYHBMG-DOTOQJQBSA-N
MW325.57 g/mol
LogP3.35
Rot. Bonds7

About (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione

(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione (PubChem CID 46902192) has the molecular formula C18H35N3S and a molecular weight of 325.57 g/mol. Its IUPAC name is (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
PubChem CID46902192
Molecular FormulaC18H35N3S
Molecular Weight325.57 g/mol
Exact Mass325.26
IUPAC Name(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESCC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC(C)C)CC1
InChIInChI=1S/C18H35N3S/c1-5-15(4)17-12-19-18(22)21(17)13-16-7-10-20(11-8-16)9-6-14(2)3/h14-17H,5-13H2,1-4H3,(H,19,22)/t15-,17+/m0/s1
InChIKeyIAHHINOQAYHBMG-DOTOQJQBSA-N
XLogP3.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The IUPAC name of (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione (CID 46902192) is (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione.
What is the SMILES notation for (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The canonical SMILES for (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione is CC[C@H](C)[C@H]1CNC(=S)N1CC1CCN(CCC(C)C)CC1.
What is the InChIKey of (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The InChIKey is IAHHINOQAYHBMG-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H35N3S/c1-5-15(4)17-12-19-18(22)21(17)13-16-7-10-20(11-8-16)9-6-14(2)3/h14-17H,5-13H2,1-4H3,(H,19,22)/t15-,17+/m0/s1.
What are the key properties of (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
(5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione has a molecular weight of 325.57 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-butan-2-yl]-1-[[1-(3-methylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione is sourced from PubChem (CID 46902192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).