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

C18H23FN2S — CID 3071792

IUPACN'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1ccccc1Sc1ccccc1F
InChIInChI=1S/C18H23FN2S/c1-20(2)12-13-21(3)14-15-8-4-6-10-17(15)22-18-11-7-5-9-16(18)19/h4-11H,12-14H2,1-3H3
InChIKeyCJURUNISWCKFPK-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.97
Rot. Bonds7

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

N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 3071792) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID3071792
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC NameN'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1ccccc1Sc1ccccc1F
InChIInChI=1S/C18H23FN2S/c1-20(2)12-13-21(3)14-15-8-4-6-10-17(15)22-18-11-7-5-9-16(18)19/h4-11H,12-14H2,1-3H3
InChIKeyCJURUNISWCKFPK-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

1-Benzyl-4-(2-[(4-fluorophenyl)sulfonyl]ethyl)piperazine
CID 608940
N,N-dimethyl(2-(3-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 826771
1-[2-(Phenylsulfanyl)benzyl]pyrrolidine
CID 827143
N,N-dimethyl(2-(4-(trifluoromethyl)phenylthio)phenyl)methanamine
CID 16640939
N,N-dimethyl(2-(4-(methylthio)phenylthio)phenyl)methanamine
CID 24103136
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
1-Benzyl-4-{[4-(methylthio)phenyl]carbonothioyl}piperazine
CID 971920
N'-[[2-(2-chlorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 137640861
Piperazine, 1-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 88315
Damotepine
CID 71644
2-[(4-Methyl-1-piperazinyl)methyl]phenyl phenyl sulfide
CID 216726
N,N,N'-trimethyl-N'-[(2-naphthalen-1-ylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 1044059

Frequently Asked Questions

What is the IUPAC name of N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine (CID 3071792) is N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F.
What is the InChIKey of N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is CJURUNISWCKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S/c1-20(2)12-13-21(3)14-15-8-4-6-10-17(15)22-18-11-7-5-9-16(18)19/h4-11H,12-14H2,1-3H3.
What are the key properties of N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[[2-(2-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-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 3071792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).