N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline

C18H21FN2S — CID 145239245

IUPACN-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline
SMILESC=Cc1ccc(CN(c2ccc(F)c(C)c2)S(=C)CC)nc1
InChIInChI=1S/C18H21FN2S/c1-5-15-7-8-16(20-12-15)13-21(22(4)6-2)17-9-10-18(19)14(3)11-17/h5,7-12H,1,4,6,13H2,2-3H3
InChIKeyQHNPFSDBVLXDHR-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.81
Rot. Bonds6

About N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline

N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline (PubChem CID 145239245) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline
PubChem CID145239245
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC NameN-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline
SMILESC=Cc1ccc(CN(c2ccc(F)c(C)c2)S(=C)CC)nc1
InChIInChI=1S/C18H21FN2S/c1-5-15-7-8-16(20-12-15)13-21(22(4)6-2)17-9-10-18(19)14(3)11-17/h5,7-12H,1,4,6,13H2,2-3H3
InChIKeyQHNPFSDBVLXDHR-UHFFFAOYSA-N
XLogP4.81
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline?
The IUPAC name of N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline (CID 145239245) is N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline.
What is the SMILES notation for N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline?
The canonical SMILES for N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline is C=Cc1ccc(CN(c2ccc(F)c(C)c2)S(=C)CC)nc1.
What is the InChIKey of N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline?
The InChIKey is QHNPFSDBVLXDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-5-15-7-8-16(20-12-15)13-21(22(4)6-2)17-9-10-18(19)14(3)11-17/h5,7-12H,1,4,6,13H2,2-3H3.
What are the key properties of N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline?
N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline has a molecular weight of 316.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethenyl-2-pyridinyl)methyl]-N-[ethyl(methylidene)-λ4-sulfanyl]-4-fluoro-3-methylaniline is sourced from PubChem (CID 145239245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).