N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine

C14H22N2S — CID 142909186

IUPACN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine
SMILESC=C/C=C(\C=C)SN(C1CCNCC1)C1CC1
InChIInChI=1S/C14H22N2S/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13/h3-5,12-13,15H,1-2,6-11H2/b14-5+
InChIKeyLUNSUTUPZZOBNF-LHHJGKSTSA-N
MW250.41 g/mol
LogP3.11
Rot. Bonds6

About N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine

N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine (PubChem CID 142909186) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine
PubChem CID142909186
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine
SMILESC=C/C=C(\C=C)SN(C1CCNCC1)C1CC1
InChIInChI=1S/C14H22N2S/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13/h3-5,12-13,15H,1-2,6-11H2/b14-5+
InChIKeyLUNSUTUPZZOBNF-LHHJGKSTSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine?
The IUPAC name of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine (CID 142909186) is N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine.
What is the SMILES notation for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine?
The canonical SMILES for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine is C=C/C=C(\C=C)SN(C1CCNCC1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine?
The InChIKey is LUNSUTUPZZOBNF-LHHJGKSTSA-N. The full InChI is InChI=1S/C14H22N2S/c1-3-5-14(4-2)17-16(12-6-7-12)13-8-10-15-11-9-13/h3-5,12-13,15H,1-2,6-11H2/b14-5+.
What are the key properties of N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine?
N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine has a molecular weight of 250.41 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-amine is sourced from PubChem (CID 142909186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).