(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane

C23H41N3OS — CID 144927988

IUPAC(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane
SMILESCC(C)C.CC(C)CCO.CCN(CC)c1ccc(/C(C)=C(\C#N)SN)cc1
InChIInChI=1S/C14H19N3S.C5H12O.C4H10/c1-4-17(5-2)13-8-6-12(7-9-13)11(3)14(10-15)18-16;1-5(2)3-4-6;1-4(2)3/h6-9H,4-5,16H2,1-3H3;5-6H,3-4H2,1-2H3;4H,1-3H3/b14-11+;;
InChIKeySJGCJLPRFMWURB-IVKCLRODSA-N
MW407.67 g/mol
LogP6.08
Rot. Bonds7

About (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane

(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane (PubChem CID 144927988) has the molecular formula C23H41N3OS and a molecular weight of 407.67 g/mol. Its IUPAC name is (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane.

Molecular Properties

Compound Name(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane
PubChem CID144927988
Molecular FormulaC23H41N3OS
Molecular Weight407.67 g/mol
Exact Mass407.30
IUPAC Name(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane
SMILESCC(C)C.CC(C)CCO.CCN(CC)c1ccc(/C(C)=C(\C#N)SN)cc1
InChIInChI=1S/C14H19N3S.C5H12O.C4H10/c1-4-17(5-2)13-8-6-12(7-9-13)11(3)14(10-15)18-16;1-5(2)3-4-6;1-4(2)3/h6-9H,4-5,16H2,1-3H3;5-6H,3-4H2,1-2H3;4H,1-3H3/b14-11+;;
InChIKeySJGCJLPRFMWURB-IVKCLRODSA-N
XLogP6.08
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane with MolForge

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Related Compounds

(E)-2-cyano-3-[4-[2-(dimethylamino)ethyl-ethylamino]phenyl]but-2-enamide;3-methylbutan-1-ol
CID 153371359
(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enamide;3-methylbutan-1-ol
CID 153371349
(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
CID 67840148
2-cyano-3-[4-(diethylamino)phenyl]-N-(2,3-dihydroxypropyl)but-2-enamide
CID 123701155
2-[bis[4-[4-(diethylamino)phenyl]phenyl]methylidene]propanedinitrile
CID 132937104
3-[[4-(diethylamino)phenyl]methylamino]butan-1-ol
CID 78997739
2-amino-1-[4-(diethylamino)phenyl]propan-1-one
CID 83971993
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
4-(1-aminoethenyl)-N,N-diethylaniline
CID 146581099
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-[ethyl(2-methylpropyl)amino]benzenecarboximidamide
CID 43273777

Frequently Asked Questions

What is the IUPAC name of (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane?
The IUPAC name of (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane (CID 144927988) is (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane.
What is the SMILES notation for (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane?
The canonical SMILES for (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane is CC(C)C.CC(C)CCO.CCN(CC)c1ccc(/C(C)=C(\C#N)SN)cc1.
What is the InChIKey of (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane?
The InChIKey is SJGCJLPRFMWURB-IVKCLRODSA-N. The full InChI is InChI=1S/C14H19N3S.C5H12O.C4H10/c1-4-17(5-2)13-8-6-12(7-9-13)11(3)14(10-15)18-16;1-5(2)3-4-6;1-4(2)3/h6-9H,4-5,16H2,1-3H3;5-6H,3-4H2,1-2H3;4H,1-3H3/b14-11+;;.
What are the key properties of (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane?
(E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane has a molecular weight of 407.67 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-aminosulfanyl-3-[4-(diethylamino)phenyl]but-2-enenitrile;3-methylbutan-1-ol;2-methylpropane is sourced from PubChem (CID 144927988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).