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

C13H17ClFN3OS — CID 143764357

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide
SMILESCCC/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFN3OS/c1-2-4-11(16)12(20-17)13(19)18-7-8-9(14)5-3-6-10(8)15/h3,5-6H,2,4,7,16-17H2,1H3,(H,18,19)/b12-11-
InChIKeyUOUJRQMCVPKGNM-QXMHVHEDSA-N
MW317.82 g/mol
LogP2.67
Rot. Bonds6

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

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide (PubChem CID 143764357) has the molecular formula C13H17ClFN3OS and a molecular weight of 317.82 g/mol. Its IUPAC name is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide
PubChem CID143764357
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide
SMILESCCC/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFN3OS/c1-2-4-11(16)12(20-17)13(19)18-7-8-9(14)5-3-6-10(8)15/h3,5-6H,2,4,7,16-17H2,1H3,(H,18,19)/b12-11-
InChIKeyUOUJRQMCVPKGNM-QXMHVHEDSA-N
XLogP2.67
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.67
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]hex-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide (CID 143764357) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide is CCC/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl.
What is the InChIKey of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide?
The InChIKey is UOUJRQMCVPKGNM-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H17ClFN3OS/c1-2-4-11(16)12(20-17)13(19)18-7-8-9(14)5-3-6-10(8)15/h3,5-6H,2,4,7,16-17H2,1H3,(H,18,19)/b12-11-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]hex-2-enamide has a molecular weight of 317.82 g/mol, XLogP of 2.67, 6 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]hex-2-enamide is sourced from PubChem (CID 143764357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).