(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide

C13H17ClFN3OS — CID 143764386

IUPAC(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide
SMILESCC(C)/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFN3OS/c1-7(2)11(16)12(20-17)13(19)18-6-8-9(14)4-3-5-10(8)15/h3-5,7H,6,16-17H2,1-2H3,(H,18,19)/b12-11-
InChIKeyWYLLWPBPSPENJO-QXMHVHEDSA-N
MW317.82 g/mol
LogP2.53
Rot. Bonds5

About (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide

(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide (PubChem CID 143764386) 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]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide
PubChem CID143764386
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide
SMILESCC(C)/C(N)=C(/SN)C(=O)NCc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFN3OS/c1-7(2)11(16)12(20-17)13(19)18-6-8-9(14)4-3-5-10(8)15/h3-5,7H,6,16-17H2,1-2H3,(H,18,19)/b12-11-
InChIKeyWYLLWPBPSPENJO-QXMHVHEDSA-N
XLogP2.53
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.53
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]-4-methylpent-2-enamide?
The IUPAC name of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide (CID 143764386) is (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide is CC(C)/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]-4-methylpent-2-enamide?
The InChIKey is WYLLWPBPSPENJO-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H17ClFN3OS/c1-7(2)11(16)12(20-17)13(19)18-6-8-9(14)4-3-5-10(8)15/h3-5,7H,6,16-17H2,1-2H3,(H,18,19)/b12-11-.
What are the key properties of (Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide?
(Z)-3-amino-2-aminosulfanyl-N-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enamide has a molecular weight of 317.82 g/mol, XLogP of 2.53, 5 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]-4-methylpent-2-enamide is sourced from PubChem (CID 143764386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).