(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione

C17H33N3S — CID 45281042

IUPAC(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione
SMILESCCCCN1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1
InChIInChI=1S/C17H33N3S/c1-4-5-8-19-9-6-15(7-10-19)13-20-16(11-14(2)3)12-18-17(20)21/h14-16H,4-13H2,1-3H3,(H,18,21)/t16-/m0/s1
InChIKeyAYAMUERHJTUUPH-INIZCTEOSA-N
MW311.54 g/mol
LogP3.10
Rot. Bonds7

About (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione

(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione (PubChem CID 45281042) has the molecular formula C17H33N3S and a molecular weight of 311.54 g/mol. Its IUPAC name is (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione.

Molecular Properties

Compound Name(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione
PubChem CID45281042
Molecular FormulaC17H33N3S
Molecular Weight311.54 g/mol
Exact Mass311.24
IUPAC Name(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione
SMILESCCCCN1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1
InChIInChI=1S/C17H33N3S/c1-4-5-8-19-9-6-15(7-10-19)13-20-16(11-14(2)3)12-18-17(20)21/h14-16H,4-13H2,1-3H3,(H,18,21)/t16-/m0/s1
InChIKeyAYAMUERHJTUUPH-INIZCTEOSA-N
XLogP3.10
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.54
LogP ≤ 53.10
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)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione?
The IUPAC name of (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione (CID 45281042) is (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione.
What is the SMILES notation for (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione?
The canonical SMILES for (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione is CCCCN1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1.
What is the InChIKey of (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione?
The InChIKey is AYAMUERHJTUUPH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H33N3S/c1-4-5-8-19-9-6-15(7-10-19)13-20-16(11-14(2)3)12-18-17(20)21/h14-16H,4-13H2,1-3H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione?
(5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione has a molecular weight of 311.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(1-butylpiperidin-4-yl)methyl]-5-(2-methylpropyl)imidazolidine-2-thione is sourced from PubChem (CID 45281042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).