N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine

C20H20FN3S — CID 166230397

IUPACN-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(Cn2cc(CNC3CCSc4ccccc43)cn2)cc1
InChIInChI=1S/C20H20FN3S/c21-17-7-5-15(6-8-17)13-24-14-16(12-23-24)11-22-19-9-10-25-20-4-2-1-3-18(19)20/h1-8,12,14,19,22H,9-11,13H2
InChIKeyKKMZMLZCHNONKK-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.40
Rot. Bonds5

About N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 166230397) has the molecular formula C20H20FN3S and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID166230397
Molecular FormulaC20H20FN3S
Molecular Weight353.47 g/mol
Exact Mass353.14
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1ccc(Cn2cc(CNC3CCSc4ccccc43)cn2)cc1
InChIInChI=1S/C20H20FN3S/c21-17-7-5-15(6-8-17)13-24-14-16(12-23-24)11-22-19-9-10-25-20-4-2-1-3-18(19)20/h1-8,12,14,19,22H,9-11,13H2
InChIKeyKKMZMLZCHNONKK-UHFFFAOYSA-N
XLogP4.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 166230397) is N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine is Fc1ccc(Cn2cc(CNC3CCSc4ccccc43)cn2)cc1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is KKMZMLZCHNONKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3S/c21-17-7-5-15(6-8-17)13-24-14-16(12-23-24)11-22-19-9-10-25-20-4-2-1-3-18(19)20/h1-8,12,14,19,22H,9-11,13H2.
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 353.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 166230397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).