2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline

C16H16FN3S — CID 23572143

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
SMILES[C-]#[N+]c1cc(N)c(Sc2ccccc2CN(C)C)cc1F
InChIInChI=1S/C16H16FN3S/c1-19-14-9-13(18)16(8-12(14)17)21-15-7-5-4-6-11(15)10-20(2)3/h4-9H,10,18H2,2-3H3
InChIKeyMGGMKHGSKIIDDI-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.17
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline (PubChem CID 23572143) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
PubChem CID23572143
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
SMILES[C-]#[N+]c1cc(N)c(Sc2ccccc2CN(C)C)cc1F
InChIInChI=1S/C16H16FN3S/c1-19-14-9-13(18)16(8-12(14)17)21-15-7-5-4-6-11(15)10-20(2)3/h4-9H,10,18H2,2-3H3
InChIKeyMGGMKHGSKIIDDI-UHFFFAOYSA-N
XLogP4.17
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
CID 11483535
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
CID 146079399
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
CID 58632315
4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
CID 171976740
1-[2-(4-fluoro-3-methoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine;hydrochloride
CID 67632592
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol
CID 20817904
[2-(2-amino-4-bromophenyl)sulfanylphenyl]methyl-dimethylselanium
CID 154066792

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline (CID 23572143) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline is [C-]#[N+]c1cc(N)c(Sc2ccccc2CN(C)C)cc1F.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline?
The InChIKey is MGGMKHGSKIIDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-19-14-9-13(18)16(8-12(14)17)21-15-7-5-4-6-11(15)10-20(2)3/h4-9H,10,18H2,2-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline has a molecular weight of 301.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline is sourced from PubChem (CID 23572143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).