(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine

C19H21NO4S — CID 6449734

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine
SMILESCN(C)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17NS.C4H4O4/c1-16(2)12-13-8-6-7-11-15(13)17-14-9-4-3-5-10-14;5-3(6)1-2-4(7)8/h3-11H,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLAGKXNVRMBOEKI-WLHGVMLRSA-N
MW359.45 g/mol
LogP3.61
Rot. Bonds6

About (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine

(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine (PubChem CID 6449734) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine
PubChem CID6449734
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine
SMILESCN(C)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H17NS.C4H4O4/c1-16(2)12-13-8-6-7-11-15(13)17-14-9-4-3-5-10-14;5-3(6)1-2-4(7)8/h3-11H,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLAGKXNVRMBOEKI-WLHGVMLRSA-N
XLogP3.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Pimethixene Maleate
CID 5702167
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
N,N-dimethyl-N-[3-(11-methyl-6,11-dihydrodibenzo[b,e]thiepin-6-yl)propyl]amine
CID 14291980
N,N-dimethyl-N-{1-methyl-2-[2-(phenylsulfanyl)phenyl]ethyl}amine
CID 15945667
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
(Z)-but-2-enedioic acid;1-[(2-phenylsulfanylphenyl)methyl]pyrrolidine
CID 20841296
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
N-methyl-N-[2-(1-naphthylsulfanyl)benzyl]amine
CID 15945751
CID 15945761
CID 15945761
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704
(Z)-but-2-enedioic acid;1-(2-phenylsulfanylphenyl)propan-2-amine
CID 20841306
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine (CID 6449734) is (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine is CN(C)Cc1ccccc1Sc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine?
The InChIKey is LAGKXNVRMBOEKI-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H17NS.C4H4O4/c1-16(2)12-13-8-6-7-11-15(13)17-14-9-4-3-5-10-14;5-3(6)1-2-4(7)8/h3-11H,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine?
(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine has a molecular weight of 359.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-phenylsulfanylphenyl)methanamine is sourced from PubChem (CID 6449734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).