N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

C18H23FN2S — CID 3071797

IUPACN'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1ccccc1Sc1ccc(F)cc1
InChIInChI=1S/C18H23FN2S/c1-20(2)12-13-21(3)14-15-6-4-5-7-18(15)22-17-10-8-16(19)9-11-17/h4-11H,12-14H2,1-3H3
InChIKeyKNRPNERHPNHTFL-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.97
Rot. Bonds7

About N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 3071797) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID3071797
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC NameN'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1ccccc1Sc1ccc(F)cc1
InChIInChI=1S/C18H23FN2S/c1-20(2)12-13-21(3)14-15-6-4-5-7-18(15)22-17-10-8-16(19)9-11-17/h4-11H,12-14H2,1-3H3
InChIKeyKNRPNERHPNHTFL-UHFFFAOYSA-N
XLogP3.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(N,N,N'-trimethyl-N'-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine);hydrate;tetrahydrochloride
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1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
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1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine chloride
CID 53313584
2-[[2-(dimethylamino)ethyl-methylamino]methyl]benzamide
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(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
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1-(4-fluorophenyl)-3-[methyl-[(2-methylphenyl)methyl]amino]propan-1-ol
CID 62630002
1-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
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CID 58015270
N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylsulfanylethanamine
CID 78962431
N'-[[2-[(tert-butylamino)methyl]phenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63725127

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 3071797) is N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)Cc1ccccc1Sc1ccc(F)cc1.
What is the InChIKey of N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is KNRPNERHPNHTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S/c1-20(2)12-13-21(3)14-15-6-4-5-7-18(15)22-17-10-8-16(19)9-11-17/h4-11H,12-14H2,1-3H3.
What are the key properties of N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 318.46 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(4-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 3071797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).