[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine

C16H17F3N2S3 — CID 145352730

IUPAC[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine
SMILESNCc1ccc(Sc2cc(SN3CCCC3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H17F3N2S3/c17-16(18,19)11-7-13(23-15-4-3-12(10-20)22-15)9-14(8-11)24-21-5-1-2-6-21/h3-4,7-9H,1-2,5-6,10,20H2
InChIKeyOADYNQBQWFELHQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP5.48
Rot. Bonds5

About [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine

[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine (PubChem CID 145352730) has the molecular formula C16H17F3N2S3 and a molecular weight of 390.52 g/mol. Its IUPAC name is [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine
PubChem CID145352730
Molecular FormulaC16H17F3N2S3
Molecular Weight390.52 g/mol
Exact Mass390.05
IUPAC Name[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine
SMILESNCc1ccc(Sc2cc(SN3CCCC3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C16H17F3N2S3/c17-16(18,19)11-7-13(23-15-4-3-12(10-20)22-15)9-14(8-11)24-21-5-1-2-6-21/h3-4,7-9H,1-2,5-6,10,20H2
InChIKeyOADYNQBQWFELHQ-UHFFFAOYSA-N
XLogP5.48
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine (CID 145352730) is [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine is NCc1ccc(Sc2cc(SN3CCCC3)cc(C(F)(F)F)c2)s1.
What is the InChIKey of [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine?
The InChIKey is OADYNQBQWFELHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2S3/c17-16(18,19)11-7-13(23-15-4-3-12(10-20)22-15)9-14(8-11)24-21-5-1-2-6-21/h3-4,7-9H,1-2,5-6,10,20H2.
What are the key properties of [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine?
[5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine has a molecular weight of 390.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-pyrrolidin-1-ylsulfanyl-5-(trifluoromethyl)phenyl]sulfanylthiophen-2-yl]methanamine is sourced from PubChem (CID 145352730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).