(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H16FN3S — CID 124699987

IUPAC(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cncc1CN[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C14H16FN3S/c1-18-9-16-7-10(18)8-17-13-5-6-19-14-11(13)3-2-4-12(14)15/h2-4,7,9,13,17H,5-6,8H2,1H3/t13-/m0/s1
InChIKeyODVJWGSSCWDPNK-ZDUSSCGKSA-N
MW277.37 g/mol
LogP2.89
Rot. Bonds3

About (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine

(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 124699987) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID124699987
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name(4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCn1cncc1CN[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C14H16FN3S/c1-18-9-16-7-10(18)8-17-13-5-6-19-14-11(13)3-2-4-12(14)15/h2-4,7,9,13,17H,5-6,8H2,1H3/t13-/m0/s1
InChIKeyODVJWGSSCWDPNK-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)-8-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

Frequently Asked Questions

What is the IUPAC name of (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 124699987) is (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is Cn1cncc1CN[C@H]1CCSc2c(F)cccc21.
What is the InChIKey of (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ODVJWGSSCWDPNK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-18-9-16-7-10(18)8-17-13-5-6-19-14-11(13)3-2-4-12(14)15/h2-4,7,9,13,17H,5-6,8H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-8-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)-8-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 124699987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).