N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

C13H22BrN3S2 — CID 103346236

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1CSC(C)C(C)S1
InChIInChI=1S/C13H22BrN3S2/c1-5-15-12(13-10(14)6-16-17(13)4)11-7-18-8(2)9(3)19-11/h6,8-9,11-12,15H,5,7H2,1-4H3
InChIKeyDPUKQVRXBVPSNV-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.46
Rot. Bonds4

About N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 103346236) has the molecular formula C13H22BrN3S2 and a molecular weight of 364.38 g/mol. Its IUPAC name is N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID103346236
Molecular FormulaC13H22BrN3S2
Molecular Weight364.38 g/mol
Exact Mass363.04
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C)C1CSC(C)C(C)S1
InChIInChI=1S/C13H22BrN3S2/c1-5-15-12(13-10(14)6-16-17(13)4)11-7-18-8(2)9(3)19-11/h6,8-9,11-12,15H,5,7H2,1-4H3
InChIKeyDPUKQVRXBVPSNV-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346233
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
N-[(4-bromo-1-methylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 114660219
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 103346121
N-[(4-bromo-1-methylpyrazol-5-yl)-(2,4,5-trimethyloxolan-3-yl)methyl]ethanamine
CID 105054339
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 114659560
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 103346172
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
N-[(4-bromo-1-methylpyrazol-5-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105189747
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114658889
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(4-fluorophenyl)methyl]ethanamine
CID 103346193

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine (CID 103346236) is N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1C)C1CSC(C)C(C)S1.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is DPUKQVRXBVPSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S2/c1-5-15-12(13-10(14)6-16-17(13)4)11-7-18-8(2)9(3)19-11/h6,8-9,11-12,15H,5,7H2,1-4H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 364.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 103346236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).