(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane

C13H19ClFN3OS — CID 143764379

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane
SMILESC/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl.CC
InChIInChI=1S/C11H13ClFN3OS.C2H6/c1-6(14)10(18-15)11(17)16-5-7-8(12)3-2-4-9(7)13;1-2/h2-4H,5,14-15H2,1H3,(H,16,17);1-2H3/b10-6-;
InChIKeyXZWOOLWKZVOZGK-OTUCAILMSA-N
MW319.83 g/mol
LogP2.92
Rot. Bonds4

About (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane (PubChem CID 143764379) has the molecular formula C13H19ClFN3OS and a molecular weight of 319.83 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane
PubChem CID143764379
Molecular FormulaC13H19ClFN3OS
Molecular Weight319.83 g/mol
Exact Mass319.09
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane
SMILESC/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl.CC
InChIInChI=1S/C11H13ClFN3OS.C2H6/c1-6(14)10(18-15)11(17)16-5-7-8(12)3-2-4-9(7)13;1-2/h2-4H,5,14-15H2,1H3,(H,16,17);1-2H3/b10-6-;
InChIKeyXZWOOLWKZVOZGK-OTUCAILMSA-N
XLogP2.92
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane (CID 143764379) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane is C/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl.CC.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane?
The InChIKey is XZWOOLWKZVOZGK-OTUCAILMSA-N. The full InChI is InChI=1S/C11H13ClFN3OS.C2H6/c1-6(14)10(18-15)11(17)16-5-7-8(12)3-2-4-9(7)13;1-2/h2-4H,5,14-15H2,1H3,(H,16,17);1-2H3/b10-6-;.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane has a molecular weight of 319.83 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]but-2-enamide;ethane is sourced from PubChem (CID 143764379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).