6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H16FN3S — CID 43685580

IUPAC6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1nccc1CNC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H16FN3S/c1-18-11(4-6-17-18)9-16-13-5-7-19-14-3-2-10(15)8-12(13)14/h2-4,6,8,13,16H,5,7,9H2,1H3
InChIKeyJTBJWWZNSFZMHB-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.89
Rot. Bonds3

About 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43685580) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43685580
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1nccc1CNC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H16FN3S/c1-18-11(4-6-17-18)9-16-13-5-7-19-14-3-2-10(15)8-12(13)14/h2-4,6,8,13,16H,5,7,9H2,1H3
InChIKeyJTBJWWZNSFZMHB-UHFFFAOYSA-N
XLogP2.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 103030664
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CID 45205663
CID 45205663
CID 45237664
CID 45237664
CID 45243225
CID 45243225
CID 59281255
CID 59281255
CID 67157939
CID 67157939
CID 67157941
CID 67157941

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43685580) is 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1nccc1CNC1CCSc2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is JTBJWWZNSFZMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-18-11(4-6-17-18)9-16-13-5-7-19-14-3-2-10(15)8-12(13)14/h2-4,6,8,13,16H,5,7,9H2,1H3.
What are the key properties of 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43685580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).