N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine

C16H21N3S2 — CID 115727375

IUPACN-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
SMILESCC(NCC1CSCCS1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H21N3S2/c1-13(18-10-16-11-20-8-9-21-16)14-2-4-15(5-3-14)19-7-6-17-12-19/h2-7,12-13,16,18H,8-11H2,1H3
InChIKeyMFNQEJAGXWVVNH-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.37
Rot. Bonds5

About N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine

N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine (PubChem CID 115727375) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
PubChem CID115727375
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
SMILESCC(NCC1CSCCS1)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C16H21N3S2/c1-13(18-10-16-11-20-8-9-21-16)14-2-4-15(5-3-14)19-7-6-17-12-19/h2-7,12-13,16,18H,8-11H2,1H3
InChIKeyMFNQEJAGXWVVNH-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-imidazol-1-ylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584180
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 115886460
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
1-(4-imidazol-1-ylphenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902853
1-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-methylpentan-2-ol
CID 103779743
1-(4-imidazol-1-ylphenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78919895
(2S)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 97107459
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 60815706
1-(4-imidazol-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115731986
N-[1-(4-imidazol-1-ylphenyl)ethyl]-3-methoxypropan-1-amine
CID 43205176

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine (CID 115727375) is N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine is CC(NCC1CSCCS1)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine?
The InChIKey is MFNQEJAGXWVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-13(18-10-16-11-20-8-9-21-16)14-2-4-15(5-3-14)19-7-6-17-12-19/h2-7,12-13,16,18H,8-11H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine?
N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine has a molecular weight of 319.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine is sourced from PubChem (CID 115727375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).