N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

C14H17FN2S2 — CID 55238316

IUPACN-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2nccs2)c(F)c1
InChIInChI=1S/C14H17FN2S2/c1-10(2)8-16-9-11-3-4-13(12(15)7-11)19-14-17-5-6-18-14/h3-7,10,16H,8-9H2,1-2H3
InChIKeyIGMJATTYJYUTLK-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.18
Rot. Bonds6

About N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 55238316) has the molecular formula C14H17FN2S2 and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID55238316
Molecular FormulaC14H17FN2S2
Molecular Weight296.44 g/mol
Exact Mass296.08
IUPAC NameN-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Sc2nccs2)c(F)c1
InChIInChI=1S/C14H17FN2S2/c1-10(2)8-16-9-11-3-4-13(12(15)7-11)19-14-17-5-6-18-14/h3-7,10,16H,8-9H2,1-2H3
InChIKeyIGMJATTYJYUTLK-UHFFFAOYSA-N
XLogP4.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine (CID 55238316) is N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Sc2nccs2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IGMJATTYJYUTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S2/c1-10(2)8-16-9-11-3-4-13(12(15)7-11)19-14-17-5-6-18-14/h3-7,10,16H,8-9H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 296.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 55238316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).