(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane

C16H26N2O2S — CID 143915497

IUPAC(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane
SMILESCC.CC(C)(O)c1ccc(/C(=C/CC(N)=O)SCN)cc1
InChIInChI=1S/C14H20N2O2S.C2H6/c1-14(2,18)11-5-3-10(4-6-11)12(19-9-15)7-8-13(16)17;1-2/h3-7,18H,8-9,15H2,1-2H3,(H2,16,17);1-2H3/b12-7-;
InChIKeyIHGXQPGHBZZIDG-OZLKFZLXSA-N
MW310.46 g/mol
LogP2.81
Rot. Bonds6

About (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane

(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane (PubChem CID 143915497) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane.

Molecular Properties

Compound Name(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane
PubChem CID143915497
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane
SMILESCC.CC(C)(O)c1ccc(/C(=C/CC(N)=O)SCN)cc1
InChIInChI=1S/C14H20N2O2S.C2H6/c1-14(2,18)11-5-3-10(4-6-11)12(19-9-15)7-8-13(16)17;1-2/h3-7,18H,8-9,15H2,1-2H3,(H2,16,17);1-2H3/b12-7-;
InChIKeyIHGXQPGHBZZIDG-OZLKFZLXSA-N
XLogP2.81
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane?
The IUPAC name of (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane (CID 143915497) is (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane.
What is the SMILES notation for (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane?
The canonical SMILES for (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane is CC.CC(C)(O)c1ccc(/C(=C/CC(N)=O)SCN)cc1.
What is the InChIKey of (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane?
The InChIKey is IHGXQPGHBZZIDG-OZLKFZLXSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2H6/c1-14(2,18)11-5-3-10(4-6-11)12(19-9-15)7-8-13(16)17;1-2/h3-7,18H,8-9,15H2,1-2H3,(H2,16,17);1-2H3/b12-7-;.
What are the key properties of (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane?
(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane has a molecular weight of 310.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide;ethane is sourced from PubChem (CID 143915497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).