N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine

C12H18N2S2 — CID 115886460

IUPACN-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
SMILESCC(NCC1CSCCS1)c1cccnc1
InChIInChI=1S/C12H18N2S2/c1-10(11-3-2-4-13-7-11)14-8-12-9-15-5-6-16-12/h2-4,7,10,12,14H,5-6,8-9H2,1H3
InChIKeyPVSWSJGFJKZGTN-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.58
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine

N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine (PubChem CID 115886460) has the molecular formula C12H18N2S2 and a molecular weight of 254.42 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
PubChem CID115886460
Molecular FormulaC12H18N2S2
Molecular Weight254.42 g/mol
Exact Mass254.09
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
SMILESCC(NCC1CSCCS1)c1cccnc1
InChIInChI=1S/C12H18N2S2/c1-10(11-3-2-4-13-7-11)14-8-12-9-15-5-6-16-12/h2-4,7,10,12,14H,5-6,8-9H2,1H3
InChIKeyPVSWSJGFJKZGTN-UHFFFAOYSA-N
XLogP2.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
(1R)-N-[(3-methylcyclohexyl)methyl]-1-pyridin-3-ylethanamine
CID 81404492
(1S)-N-(oxolan-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 81404067
2-cyclopropyl-N-(1-pyridin-3-ylethyl)propan-1-amine
CID 115623727
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 61208112
N-(oxan-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 43403760
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62064372
(2S)-1-[[(1S)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 93082162
N-(1-pyridin-3-ylethyl)prop-2-yn-1-amine
CID 43176996
N-(pyrazin-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 62762497
1-pyridin-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855968

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine (CID 115886460) is N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine is CC(NCC1CSCCS1)c1cccnc1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine?
The InChIKey is PVSWSJGFJKZGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S2/c1-10(11-3-2-4-13-7-11)14-8-12-9-15-5-6-16-12/h2-4,7,10,12,14H,5-6,8-9H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine?
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine has a molecular weight of 254.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine is sourced from PubChem (CID 115886460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).