8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H20FN3S — CID 62040250

IUPAC8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1[nH]ncc1CCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C16H20FN3S/c1-11-12(10-19-20-11)4-3-8-18-15-7-9-21-16-13(15)5-2-6-14(16)17/h2,5-6,10,15,18H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyUQKMVMVKXDNAET-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.62
Rot. Bonds5

About 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62040250) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62040250
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC Name8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1[nH]ncc1CCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C16H20FN3S/c1-11-12(10-19-20-11)4-3-8-18-15-7-9-21-16-13(15)5-2-6-14(16)17/h2,5-6,10,15,18H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyUQKMVMVKXDNAET-UHFFFAOYSA-N
XLogP3.62
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 62040250) is 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine is Cc1[nH]ncc1CCCNC1CCSc2c(F)cccc21.
What is the InChIKey of 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is UQKMVMVKXDNAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-11-12(10-19-20-11)4-3-8-18-15-7-9-21-16-13(15)5-2-6-14(16)17/h2,5-6,10,15,18H,3-4,7-9H2,1H3,(H,19,20).
What are the key properties of 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 305.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62040250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).