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

C20H29NS2 — CID 14652357

IUPAC4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine
SMILESCCCN(CC#CCC1(c2ccccc2)SCCCS1)CCC
InChIInChI=1S/C20H29NS2/c1-3-14-21(15-4-2)16-9-8-13-20(22-17-10-18-23-20)19-11-6-5-7-12-19/h5-7,11-12H,3-4,10,13-18H2,1-2H3
InChIKeyVZPIOLLMMFGVGI-UHFFFAOYSA-N
MW347.59 g/mol
LogP5.22
Rot. Bonds7

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

4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine (PubChem CID 14652357) has the molecular formula C20H29NS2 and a molecular weight of 347.59 g/mol. Its IUPAC name is 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine.

Molecular Properties

Compound Name4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine
PubChem CID14652357
Molecular FormulaC20H29NS2
Molecular Weight347.59 g/mol
Exact Mass347.17
IUPAC Name4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine
SMILESCCCN(CC#CCC1(c2ccccc2)SCCCS1)CCC
InChIInChI=1S/C20H29NS2/c1-3-14-21(15-4-2)16-9-8-13-20(22-17-10-18-23-20)19-11-6-5-7-12-19/h5-7,11-12H,3-4,10,13-18H2,1-2H3
InChIKeyVZPIOLLMMFGVGI-UHFFFAOYSA-N
XLogP5.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.22
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 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine?
The IUPAC name of 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine (CID 14652357) is 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine.
What is the SMILES notation for 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine?
The canonical SMILES for 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine is CCCN(CC#CCC1(c2ccccc2)SCCCS1)CCC.
What is the InChIKey of 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine?
The InChIKey is VZPIOLLMMFGVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS2/c1-3-14-21(15-4-2)16-9-8-13-20(22-17-10-18-23-20)19-11-6-5-7-12-19/h5-7,11-12H,3-4,10,13-18H2,1-2H3.
What are the key properties of 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine?
4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine has a molecular weight of 347.59 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenyl-1,3-dithian-2-yl)-N,N-dipropylbut-2-yn-1-amine is sourced from PubChem (CID 14652357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).