N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine

C17H23NS2 — CID 14652306

IUPACN-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)Cc1ccccc1
InChIInChI=1S/C17H23NS2/c1-18(15-16-9-4-2-5-10-16)12-7-3-6-11-17-19-13-8-14-20-17/h2,4-5,9-10,17H,6,8,11-15H2,1H3
InChIKeyHFCUREWURDHJFQ-UHFFFAOYSA-N
MW305.51 g/mol
LogP4.10
Rot. Bonds5

About N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine

N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine (PubChem CID 14652306) has the molecular formula C17H23NS2 and a molecular weight of 305.51 g/mol. Its IUPAC name is N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine.

Molecular Properties

Compound NameN-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine
PubChem CID14652306
Molecular FormulaC17H23NS2
Molecular Weight305.51 g/mol
Exact Mass305.13
IUPAC NameN-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine
SMILESCN(CC#CCCC1SCCCS1)Cc1ccccc1
InChIInChI=1S/C17H23NS2/c1-18(15-16-9-4-2-5-10-16)12-7-3-6-11-17-19-13-8-14-20-17/h2,4-5,9-10,17H,6,8,11-15H2,1H3
InChIKeyHFCUREWURDHJFQ-UHFFFAOYSA-N
XLogP4.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylbenzyl)thiomorpholine
CID 785812
4-(3-Methylbenzyl)thiomorpholine
CID 792738
4-(4-Isopropylbenzyl)thiomorpholine
CID 792753
4-(4-Ethylbenzyl)thiomorpholine
CID 792772
4-(3-Fluorobenzyl)thiomorpholine
CID 1377206
4-[4-(Methylthio)benzyl]thiomorpholine
CID 1377280
4-[4-[4-(Piperidin-1-ylmethyl)phenyl]but-3-ynyl]thiomorpholine
CID 10308670
N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine
CID 14652304
Phenyl(thiomorpholin-4-yl)methanethione
CID 2732568
5-(2-benzyl-1,3-dithian-2-yl)-N,N-diethylpent-2-yn-1-amine
CID 14652282
4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine
CID 14652357
N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
CID 14652358

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine?
The IUPAC name of N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine (CID 14652306) is N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine.
What is the SMILES notation for N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine?
The canonical SMILES for N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine is CN(CC#CCCC1SCCCS1)Cc1ccccc1.
What is the InChIKey of N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine?
The InChIKey is HFCUREWURDHJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS2/c1-18(15-16-9-4-2-5-10-16)12-7-3-6-11-17-19-13-8-14-20-17/h2,4-5,9-10,17H,6,8,11-15H2,1H3.
What are the key properties of N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine?
N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine has a molecular weight of 305.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(1,3-dithian-2-yl)-N-methylpent-2-yn-1-amine is sourced from PubChem (CID 14652306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).