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

C14H20N2O2S — CID 143915498

IUPAC(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide
SMILESCC(C)(O)c1ccc(/C(=C/CC(N)=O)SCN)cc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,18)11-5-3-10(4-6-11)12(19-9-15)7-8-13(16)17/h3-7,18H,8-9,15H2,1-2H3,(H2,16,17)/b12-7-
InChIKeyVXFRXKXXGLPLCM-GHXNOFRVSA-N
MW280.39 g/mol
LogP1.78
Rot. Bonds6

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

(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide (PubChem CID 143915498) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide.

Molecular Properties

Compound Name(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide
PubChem CID143915498
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide
SMILESCC(C)(O)c1ccc(/C(=C/CC(N)=O)SCN)cc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,18)11-5-3-10(4-6-11)12(19-9-15)7-8-13(16)17/h3-7,18H,8-9,15H2,1-2H3,(H2,16,17)/b12-7-
InChIKeyVXFRXKXXGLPLCM-GHXNOFRVSA-N
XLogP1.78
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.78
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?
The IUPAC name of (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide (CID 143915498) is (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide.
What is the SMILES notation for (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide?
The canonical SMILES for (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide is 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?
The InChIKey is VXFRXKXXGLPLCM-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,18)11-5-3-10(4-6-11)12(19-9-15)7-8-13(16)17/h3-7,18H,8-9,15H2,1-2H3,(H2,16,17)/b12-7-.
What are the key properties of (Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide?
(Z)-4-(aminomethylsulfanyl)-4-[4-(2-hydroxypropan-2-yl)phenyl]but-3-enamide has a molecular weight of 280.39 g/mol, XLogP of 1.78, 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 is sourced from PubChem (CID 143915498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).