6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C13H15FN4O2S — CID 106282275

IUPAC6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCS(=O)(=O)c2ccc(F)cc21)c1ncn[nH]1
InChIInChI=1S/C13H15FN4O2S/c1-8(13-15-7-16-18-13)17-11-4-5-21(19,20)12-3-2-9(14)6-10(11)12/h2-3,6-8,11,17H,4-5H2,1H3,(H,15,16,18)
InChIKeyBMIBBUFUHBSKEH-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.51
Rot. Bonds3

About 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 106282275) has the molecular formula C13H15FN4O2S and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID106282275
Molecular FormulaC13H15FN4O2S
Molecular Weight310.35 g/mol
Exact Mass310.09
IUPAC Name6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCS(=O)(=O)c2ccc(F)cc21)c1ncn[nH]1
InChIInChI=1S/C13H15FN4O2S/c1-8(13-15-7-16-18-13)17-11-4-5-21(19,20)12-3-2-9(14)6-10(11)12/h2-3,6-8,11,17H,4-5H2,1H3,(H,15,16,18)
InChIKeyBMIBBUFUHBSKEH-UHFFFAOYSA-N
XLogP1.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 60979168
(2S)-2-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-1-ol
CID 104980580
6-fluoro-N-(4-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43440318
6-fluoro-1,1-dioxo-N-[(1S)-1-thiophen-2-ylethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 81391429
N-(3-ethylpentan-2-yl)-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 63842929
6-fluoro-1,1-dioxo-N-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 104759339
1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thian-4-amine
CID 106281595
6-fluoro-1,1-dioxo-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61285878
3-[(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)amino]propane-1,2-diol
CID 66175877
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 43547096
6-fluoro-1,1-dioxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43440280
6-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 103917923

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 106282275) is 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCS(=O)(=O)c2ccc(F)cc21)c1ncn[nH]1.
What is the InChIKey of 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BMIBBUFUHBSKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2S/c1-8(13-15-7-16-18-13)17-11-4-5-21(19,20)12-3-2-9(14)6-10(11)12/h2-3,6-8,11,17H,4-5H2,1H3,(H,15,16,18).
What are the key properties of 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 310.35 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 106282275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).