(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide

C22H36N4O2S2 — CID 72544404

IUPAC(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
SMILESCCCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC
InChIInChI=1S/C22H36N4O2S2/c1-4-7-8-9-14-23-22(29)24-19-17-18(11-13-21(27)25-28)10-12-20(19)30-16-15-26(5-2)6-3/h10-13,17,28H,4-9,14-16H2,1-3H3,(H,25,27)(H2,23,24,29)/b13-11+
InChIKeyHCCOQPTXDWDSRC-ACCUITESSA-N
MW452.69 g/mol
LogP4.51
Rot. Bonds14

About (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide (PubChem CID 72544404) has the molecular formula C22H36N4O2S2 and a molecular weight of 452.69 g/mol. Its IUPAC name is (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
PubChem CID72544404
Molecular FormulaC22H36N4O2S2
Molecular Weight452.69 g/mol
Exact Mass452.23
IUPAC Name(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
SMILESCCCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC
InChIInChI=1S/C22H36N4O2S2/c1-4-7-8-9-14-23-22(29)24-19-17-18(11-13-21(27)25-28)10-12-20(19)30-16-15-26(5-2)6-3/h10-13,17,28H,4-9,14-16H2,1-3H3,(H,25,27)(H2,23,24,29)/b13-11+
InChIKeyHCCOQPTXDWDSRC-ACCUITESSA-N
XLogP4.51
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.69
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 72544182
(E)-3-[3-acetamido-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 42613822
3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide
CID 90951227
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide
CID 58425805
methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
CID 67385624
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
methyl (E)-3-[4-[2-(diethylamino)ethoxy]-3-(propylcarbamothioylamino)phenyl]prop-2-enoate
CID 72544854
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide (CID 72544404) is (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide is CCCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC.
What is the InChIKey of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is HCCOQPTXDWDSRC-ACCUITESSA-N. The full InChI is InChI=1S/C22H36N4O2S2/c1-4-7-8-9-14-23-22(29)24-19-17-18(11-13-21(27)25-28)10-12-20(19)30-16-15-26(5-2)6-3/h10-13,17,28H,4-9,14-16H2,1-3H3,(H,25,27)(H2,23,24,29)/b13-11+.
What are the key properties of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 452.69 g/mol, XLogP of 4.51, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 72544404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).