N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine

C18H25NS2 — CID 14652358

IUPACN,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
SMILESCCN(CC)CC#CCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C18H25NS2/c1-3-19(4-2)14-9-8-13-18(20-15-10-16-21-18)17-11-6-5-7-12-17/h5-7,11-12H,3-4,10,13-16H2,1-2H3
InChIKeyXDPBZXXXJSLPGG-UHFFFAOYSA-N
MW319.54 g/mol
LogP4.44
Rot. Bonds5

About N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine

N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine (PubChem CID 14652358) has the molecular formula C18H25NS2 and a molecular weight of 319.54 g/mol. Its IUPAC name is N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
PubChem CID14652358
Molecular FormulaC18H25NS2
Molecular Weight319.54 g/mol
Exact Mass319.14
IUPAC NameN,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine
SMILESCCN(CC)CC#CCC1(c2ccccc2)SCCCS1
InChIInChI=1S/C18H25NS2/c1-3-19(4-2)14-9-8-13-18(20-15-10-16-21-18)17-11-6-5-7-12-17/h5-7,11-12H,3-4,10,13-16H2,1-2H3
InChIKeyXDPBZXXXJSLPGG-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.54
LogP ≤ 54.44
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-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
The IUPAC name of N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine (CID 14652358) is N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine.
What is the SMILES notation for N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
The canonical SMILES for N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine is CCN(CC)CC#CCC1(c2ccccc2)SCCCS1.
What is the InChIKey of N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
The InChIKey is XDPBZXXXJSLPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NS2/c1-3-19(4-2)14-9-8-13-18(20-15-10-16-21-18)17-11-6-5-7-12-17/h5-7,11-12H,3-4,10,13-16H2,1-2H3.
What are the key properties of N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine?
N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine has a molecular weight of 319.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(2-phenyl-1,3-dithian-2-yl)but-2-yn-1-amine is sourced from PubChem (CID 14652358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).