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

C14H16FN3S — CID 124559424

IUPAC(4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cncc1CN[C@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C14H16FN3S/c1-18-9-16-7-11(18)8-17-13-4-5-19-14-3-2-10(15)6-12(13)14/h2-3,6-7,9,13,17H,4-5,8H2,1H3/t13-/m0/s1
InChIKeyLUDWXHKRLAUKDX-ZDUSSCGKSA-N
MW277.37 g/mol
LogP2.89
Rot. Bonds3

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

(4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 124559424) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID124559424
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name(4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cncc1CN[C@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C14H16FN3S/c1-18-9-16-7-11(18)8-17-13-4-5-19-14-3-2-10(15)6-12(13)14/h2-3,6-7,9,13,17H,4-5,8H2,1H3/t13-/m0/s1
InChIKeyLUDWXHKRLAUKDX-ZDUSSCGKSA-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

Analyze (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63001794
(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 124699987
(4R)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 124699924
5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126589
6-fluoro-N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230799
N-[(2,6-difluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43230816
N-[(2-bromo-5-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 103779098
6-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230785
6-fluoro-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61171009
N-[(3-propan-2-ylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 66130924
N-(3,3-dimethylbutyl)-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 62949456
N-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 81148308

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 124559424) is (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1cncc1CN[C@H]1CCSc2ccc(F)cc21.
What is the InChIKey of (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LUDWXHKRLAUKDX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-18-9-16-7-11(18)8-17-13-4-5-19-14-3-2-10(15)6-12(13)14/h2-3,6-7,9,13,17H,4-5,8H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-fluoro-N-[(3-methylimidazol-4-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 (4S)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 124559424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).