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

C19H37N3S — CID 45281032

IUPAC(5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESCCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2[C@@H](C)CC)CC1
InChIInChI=1S/C19H37N3S/c1-5-15(4)18-12-20-19(23)22(18)14-17-8-10-21(11-9-17)13-16(6-2)7-3/h15-18H,5-14H2,1-4H3,(H,20,23)/t15-,18+/m0/s1
InChIKeyBRVPGLDCVJGWRS-MAUKXSAKSA-N
MW339.59 g/mol
LogP3.74
Rot. Bonds8

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

(5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione (PubChem CID 45281032) has the molecular formula C19H37N3S and a molecular weight of 339.59 g/mol. Its IUPAC name is (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione.

Molecular Properties

Compound Name(5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
PubChem CID45281032
Molecular FormulaC19H37N3S
Molecular Weight339.59 g/mol
Exact Mass339.27
IUPAC Name(5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione
SMILESCCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2[C@@H](C)CC)CC1
InChIInChI=1S/C19H37N3S/c1-5-15(4)18-12-20-19(23)22(18)14-17-8-10-21(11-9-17)13-16(6-2)7-3/h15-18H,5-14H2,1-4H3,(H,20,23)/t15-,18+/m0/s1
InChIKeyBRVPGLDCVJGWRS-MAUKXSAKSA-N
XLogP3.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.59
LogP ≤ 53.74
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-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The IUPAC name of (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione (CID 45281032) is (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione.
What is the SMILES notation for (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The canonical SMILES for (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione is CCC(CC)CN1CCC(CN2C(=S)NC[C@@H]2[C@@H](C)CC)CC1.
What is the InChIKey of (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
The InChIKey is BRVPGLDCVJGWRS-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H37N3S/c1-5-15(4)18-12-20-19(23)22(18)14-17-8-10-21(11-9-17)13-16(6-2)7-3/h15-18H,5-14H2,1-4H3,(H,20,23)/t15-,18+/m0/s1.
What are the key properties of (5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione?
(5S)-5-[(2S)-butan-2-yl]-1-[[1-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione has a molecular weight of 339.59 g/mol, XLogP of 3.74, 8 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-(2-ethylbutyl)piperidin-4-yl]methyl]imidazolidine-2-thione is sourced from PubChem (CID 45281032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).