N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine

C19H30N2S — CID 56718877

IUPACN-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine
SMILESCC(C)c1ccc(NC2CCCN(C3CCSCC3)C2)cc1
InChIInChI=1S/C19H30N2S/c1-15(2)16-5-7-17(8-6-16)20-18-4-3-11-21(14-18)19-9-12-22-13-10-19/h5-8,15,18-20H,3-4,9-14H2,1-2H3
InChIKeyIFNJEMLTBUVTTI-UHFFFAOYSA-N
MW318.53 g/mol
LogP4.58
Rot. Bonds4

About N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine

N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine (PubChem CID 56718877) has the molecular formula C19H30N2S and a molecular weight of 318.53 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine
PubChem CID56718877
Molecular FormulaC19H30N2S
Molecular Weight318.53 g/mol
Exact Mass318.21
IUPAC NameN-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine
SMILESCC(C)c1ccc(NC2CCCN(C3CCSCC3)C2)cc1
InChIInChI=1S/C19H30N2S/c1-15(2)16-5-7-17(8-6-16)20-18-4-3-11-21(14-18)19-9-12-22-13-10-19/h5-8,15,18-20H,3-4,9-14H2,1-2H3
InChIKeyIFNJEMLTBUVTTI-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine?
The IUPAC name of N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine (CID 56718877) is N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine?
The canonical SMILES for N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine is CC(C)c1ccc(NC2CCCN(C3CCSCC3)C2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine?
The InChIKey is IFNJEMLTBUVTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2S/c1-15(2)16-5-7-17(8-6-16)20-18-4-3-11-21(14-18)19-9-12-22-13-10-19/h5-8,15,18-20H,3-4,9-14H2,1-2H3.
What are the key properties of N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine?
N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine has a molecular weight of 318.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-1-(thian-4-yl)piperidin-3-amine is sourced from PubChem (CID 56718877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).