3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine

C16H18FN3S — CID 43784213

IUPAC3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine
SMILESCN(C)c1ncccc1NC1CCSc2c(F)cccc21
InChIInChI=1S/C16H18FN3S/c1-20(2)16-14(7-4-9-18-16)19-13-8-10-21-15-11(13)5-3-6-12(15)17/h3-7,9,13,19H,8,10H2,1-2H3
InChIKeyBCLRWNXKOPHMNT-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.94
Rot. Bonds3

About 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine

3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine (PubChem CID 43784213) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine
PubChem CID43784213
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine
SMILESCN(C)c1ncccc1NC1CCSc2c(F)cccc21
InChIInChI=1S/C16H18FN3S/c1-20(2)16-14(7-4-9-18-16)19-13-8-10-21-15-11(13)5-3-6-12(15)17/h3-7,9,13,19H,8,10H2,1-2H3
InChIKeyBCLRWNXKOPHMNT-UHFFFAOYSA-N
XLogP3.94
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine?
The IUPAC name of 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine (CID 43784213) is 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine.
What is the SMILES notation for 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine?
The canonical SMILES for 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine is CN(C)c1ncccc1NC1CCSc2c(F)cccc21.
What is the InChIKey of 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine?
The InChIKey is BCLRWNXKOPHMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-20(2)16-14(7-4-9-18-16)19-13-8-10-21-15-11(13)5-3-6-12(15)17/h3-7,9,13,19H,8,10H2,1-2H3.
What are the key properties of 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine?
3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine has a molecular weight of 303.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-N,2-N-dimethylpyridine-2,3-diamine is sourced from PubChem (CID 43784213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).