N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide

C19H21F3N4OS — CID 156859899

IUPACN-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide
SMILESCNc1cccc(SNc2ccc(C)cc2)c1.N/C(=N\C=C\C=O)C(F)(F)F
InChIInChI=1S/C14H16N2S.C5H5F3N2O/c1-11-6-8-12(9-7-11)16-17-14-5-3-4-13(10-14)15-2;6-5(7,8)4(9)10-2-1-3-11/h3-10,15-16H,1-2H3;1-3H,(H2,9,10)/b;2-1+
InChIKeyOZVIVBRTPSXTLS-WLHGVMLRSA-N
MW410.47 g/mol
LogP4.77
Rot. Bonds6

About N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide

N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide (PubChem CID 156859899) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide.

Molecular Properties

Compound NameN-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide
PubChem CID156859899
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC NameN-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide
SMILESCNc1cccc(SNc2ccc(C)cc2)c1.N/C(=N\C=C\C=O)C(F)(F)F
InChIInChI=1S/C14H16N2S.C5H5F3N2O/c1-11-6-8-12(9-7-11)16-17-14-5-3-4-13(10-14)15-2;6-5(7,8)4(9)10-2-1-3-11/h3-10,15-16H,1-2H3;1-3H,(H2,9,10)/b;2-1+
InChIKeyOZVIVBRTPSXTLS-WLHGVMLRSA-N
XLogP4.77
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide?
The IUPAC name of N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide (CID 156859899) is N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide.
What is the SMILES notation for N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide?
The canonical SMILES for N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide is CNc1cccc(SNc2ccc(C)cc2)c1.N/C(=N\C=C\C=O)C(F)(F)F.
What is the InChIKey of N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide?
The InChIKey is OZVIVBRTPSXTLS-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H16N2S.C5H5F3N2O/c1-11-6-8-12(9-7-11)16-17-14-5-3-4-13(10-14)15-2;6-5(7,8)4(9)10-2-1-3-11/h3-10,15-16H,1-2H3;1-3H,(H2,9,10)/b;2-1+.
What are the key properties of N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide?
N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide has a molecular weight of 410.47 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methylanilino)sulfanylaniline;2,2,2-trifluoro-N'-[(E)-3-oxoprop-1-enyl]ethanimidamide is sourced from PubChem (CID 156859899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).