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

C20H32N4O2S2 — CID 72544182

IUPAC(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC
InChIInChI=1S/C20H32N4O2S2/c1-4-7-12-21-20(27)22-17-15-16(9-11-19(25)23-26)8-10-18(17)28-14-13-24(5-2)6-3/h8-11,15,26H,4-7,12-14H2,1-3H3,(H,23,25)(H2,21,22,27)/b11-9+
InChIKeyJWTNQBGUKZAXNL-PKNBQFBNSA-N
MW424.64 g/mol
LogP3.73
Rot. Bonds12

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

(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 72544182) has the molecular formula C20H32N4O2S2 and a molecular weight of 424.64 g/mol. Its IUPAC name is (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID72544182
Molecular FormulaC20H32N4O2S2
Molecular Weight424.64 g/mol
Exact Mass424.20
IUPAC Name(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC
InChIInChI=1S/C20H32N4O2S2/c1-4-7-12-21-20(27)22-17-15-16(9-11-19(25)23-26)8-10-18(17)28-14-13-24(5-2)6-3/h8-11,15,26H,4-7,12-14H2,1-3H3,(H,23,25)(H2,21,22,27)/b11-9+
InChIKeyJWTNQBGUKZAXNL-PKNBQFBNSA-N
XLogP3.73
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.64
LogP ≤ 53.73
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'}

Analyze (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide (CID 72544182) is (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide is CCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC.
What is the InChIKey of (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is JWTNQBGUKZAXNL-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H32N4O2S2/c1-4-7-12-21-20(27)22-17-15-16(9-11-19(25)23-26)8-10-18(17)28-14-13-24(5-2)6-3/h8-11,15,26H,4-7,12-14H2,1-3H3,(H,23,25)(H2,21,22,27)/b11-9+.
What are the key properties of (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 424.64 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 72544182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).