N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine

C16H24FNS2 — CID 103346465

IUPACN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C16H24FNS2/c1-4-9-18-16(13-7-5-6-8-14(13)17)15-10-19-11(2)12(3)20-15/h5-8,11-12,15-16,18H,4,9-10H2,1-3H3
InChIKeyHCCMKUPCLNNOFB-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.49
Rot. Bonds5

About N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine

N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine (PubChem CID 103346465) has the molecular formula C16H24FNS2 and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
PubChem CID103346465
Molecular FormulaC16H24FNS2
Molecular Weight313.51 g/mol
Exact Mass313.13
IUPAC NameN-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1F)C1CSC(C)C(C)S1
InChIInChI=1S/C16H24FNS2/c1-4-9-18-16(13-7-5-6-8-14(13)17)15-10-19-11(2)12(3)20-15/h5-8,11-12,15-16,18H,4,9-10H2,1-3H3
InChIKeyHCCMKUPCLNNOFB-UHFFFAOYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,6-difluorophenyl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 103346404
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103346428
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 103346326
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 103346374
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(furan-3-yl)methyl]propan-1-amine
CID 103346481
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193
1-(4-chloro-2-fluorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 103345735
N-[(3-ethylcyclopentyl)-(2-fluorophenyl)methyl]propan-1-amine
CID 65410648
N-[2,3-dihydro-1-benzofuran-7-yl-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346208
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-methoxyethyl]propan-1-amine
CID 103346440
N-[1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 103346410

Frequently Asked Questions

What is the IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine (CID 103346465) is N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine is CCCNC(c1ccccc1F)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
The InChIKey is HCCMKUPCLNNOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNS2/c1-4-9-18-16(13-7-5-6-8-14(13)17)15-10-19-11(2)12(3)20-15/h5-8,11-12,15-16,18H,4,9-10H2,1-3H3.
What are the key properties of N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine?
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 103346465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).