N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide

C13H15FN6S — CID 142967119

IUPACN-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide
SMILESCC(=S)NC/C(N)=C/Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H15FN6S/c1-9(21)17-5-10(15)6-18-11-2-3-13(12(14)4-11)20-8-16-7-19-20/h2-4,6-8,18H,5,15H2,1H3,(H,17,21)/b10-6-
InChIKeyKSEFAYRMXDZAPH-POHAHGRESA-N
MW306.37 g/mol
LogP1.56
Rot. Bonds5

About N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide

N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide (PubChem CID 142967119) has the molecular formula C13H15FN6S and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide.

Molecular Properties

Compound NameN-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide
PubChem CID142967119
Molecular FormulaC13H15FN6S
Molecular Weight306.37 g/mol
Exact Mass306.11
IUPAC NameN-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide
SMILESCC(=S)NC/C(N)=C/Nc1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C13H15FN6S/c1-9(21)17-5-10(15)6-18-11-2-3-13(12(14)4-11)20-8-16-7-19-20/h2-4,6-8,18H,5,15H2,1H3,(H,17,21)/b10-6-
InChIKeyKSEFAYRMXDZAPH-POHAHGRESA-N
XLogP1.56
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide?
The IUPAC name of N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide (CID 142967119) is N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide.
What is the SMILES notation for N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide?
The canonical SMILES for N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide is CC(=S)NC/C(N)=C/Nc1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide?
The InChIKey is KSEFAYRMXDZAPH-POHAHGRESA-N. The full InChI is InChI=1S/C13H15FN6S/c1-9(21)17-5-10(15)6-18-11-2-3-13(12(14)4-11)20-8-16-7-19-20/h2-4,6-8,18H,5,15H2,1H3,(H,17,21)/b10-6-.
What are the key properties of N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide?
N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide has a molecular weight of 306.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-amino-3-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]prop-2-enyl]ethanethioamide is sourced from PubChem (CID 142967119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).