N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine

C19H27NS2 — CID 14652304

IUPACN,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine
SMILESCCN(CC)CC#CCCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C19H27NS2/c1-3-20(4-2)15-10-6-9-14-19(21-16-11-17-22-19)18-12-7-5-8-13-18/h5,7-8,12-13H,3-4,9,11,14-17H2,1-2H3
InChIKeyNGLLTVWEXKGYKW-UHFFFAOYSA-N
MW333.57 g/mol
LogP4.83
Rot. Bonds6

About N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine

N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine (PubChem CID 14652304) has the molecular formula C19H27NS2 and a molecular weight of 333.57 g/mol. Its IUPAC name is N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine
PubChem CID14652304
Molecular FormulaC19H27NS2
Molecular Weight333.57 g/mol
Exact Mass333.16
IUPAC NameN,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine
SMILESCCN(CC)CC#CCCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C19H27NS2/c1-3-20(4-2)15-10-6-9-14-19(21-16-11-17-22-19)18-12-7-5-8-13-18/h5,7-8,12-13H,3-4,9,11,14-17H2,1-2H3
InChIKeyNGLLTVWEXKGYKW-UHFFFAOYSA-N
XLogP4.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine?
The IUPAC name of N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine (CID 14652304) is N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine.
What is the SMILES notation for N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine?
The canonical SMILES for N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine is CCN(CC)CC#CCCC1(c2ccccc2)SCCCS1.
What is the InChIKey of N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine?
The InChIKey is NGLLTVWEXKGYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS2/c1-3-20(4-2)15-10-6-9-14-19(21-16-11-17-22-19)18-12-7-5-8-13-18/h5,7-8,12-13H,3-4,9,11,14-17H2,1-2H3.
What are the key properties of N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine?
N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine has a molecular weight of 333.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(2-phenyl-1,3-dithian-2-yl)pent-2-yn-1-amine is sourced from PubChem (CID 14652304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).