ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate

C23H32N2O2S2 — CID 144501961

IUPACethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate
SMILESC=CS/C(=N\C)c1ccc(Sc2ccc(CCC(N)(CO)CO)cc2)cc1.CC
InChIInChI=1S/C21H26N2O2S2.C2H6/c1-3-26-20(23-2)17-6-10-19(11-7-17)27-18-8-4-16(5-9-18)12-13-21(22,14-24)15-25;1-2/h3-11,24-25H,1,12-15,22H2,2H3;1-2H3/b23-20-;
InChIKeyOADQRIOPDCXMNT-QTXBERLJSA-N
MW432.66 g/mol
LogP4.73
Rot. Bonds9

About ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate

ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate (PubChem CID 144501961) has the molecular formula C23H32N2O2S2 and a molecular weight of 432.66 g/mol. Its IUPAC name is ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate.

Molecular Properties

Compound Nameethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate
PubChem CID144501961
Molecular FormulaC23H32N2O2S2
Molecular Weight432.66 g/mol
Exact Mass432.19
IUPAC Nameethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate
SMILESC=CS/C(=N\C)c1ccc(Sc2ccc(CCC(N)(CO)CO)cc2)cc1.CC
InChIInChI=1S/C21H26N2O2S2.C2H6/c1-3-26-20(23-2)17-6-10-19(11-7-17)27-18-8-4-16(5-9-18)12-13-21(22,14-24)15-25;1-2/h3-11,24-25H,1,12-15,22H2,2H3;1-2H3/b23-20-;
InChIKeyOADQRIOPDCXMNT-QTXBERLJSA-N
XLogP4.73
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.66
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[2-[4-(methyliminomethyl)phenyl]ethyl]propane-1,3-diol;ethane;methane
CID 144696091
2-amino-2-[2-[4-[4-(5-methyl-1H-pyrrol-2-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol;hydrochloride
CID 71486897
2-amino-2-[2-(4-decylphenyl)ethyl]propane-1,3-diol
CID 10595435
2-amino-2-[2-[4-[4-(2-ethyl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propane-1,3-diol
CID 71486700
2-amino-2-[2-(4-heptylphenyl)ethyl]propane-1,3-diol;hydrochloride
CID 45261202
2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrate
CID 46203920
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-2-[2-[4-[(Z)-C-heptyl-N-hydroxycarbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 101073661
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-amino-2-[2-(4-ethynylphenyl)ethyl]propane-1,3-diol
CID 44587276
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309

Frequently Asked Questions

What is the IUPAC name of ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate?
The IUPAC name of ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate (CID 144501961) is ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate.
What is the SMILES notation for ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate?
The canonical SMILES for ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate is C=CS/C(=N\C)c1ccc(Sc2ccc(CCC(N)(CO)CO)cc2)cc1.CC.
What is the InChIKey of ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate?
The InChIKey is OADQRIOPDCXMNT-QTXBERLJSA-N. The full InChI is InChI=1S/C21H26N2O2S2.C2H6/c1-3-26-20(23-2)17-6-10-19(11-7-17)27-18-8-4-16(5-9-18)12-13-21(22,14-24)15-25;1-2/h3-11,24-25H,1,12-15,22H2,2H3;1-2H3/b23-20-;.
What are the key properties of ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate?
ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate has a molecular weight of 432.66 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethenyl 4-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]sulfanyl-N-methylbenzenecarboximidothioate is sourced from PubChem (CID 144501961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).