N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine

C13H22BrN3S2 — CID 114659560

IUPACN-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1C)C1SCCSC1C
InChIInChI=1S/C13H22BrN3S2/c1-4-5-15-11(12-10(14)8-16-17(12)3)13-9(2)18-6-7-19-13/h8-9,11,13,15H,4-7H2,1-3H3
InChIKeyMTMIIOIQLOPVFD-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.46
Rot. Bonds5

About N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 114659560) 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)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID114659560
Molecular FormulaC13H22BrN3S2
Molecular Weight364.38 g/mol
Exact Mass363.04
IUPAC NameN-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1C)C1SCCSC1C
InChIInChI=1S/C13H22BrN3S2/c1-4-5-15-11(12-10(14)8-16-17(12)3)13-9(2)18-6-7-19-13/h8-9,11,13,15H,4-7H2,1-3H3
InChIKeyMTMIIOIQLOPVFD-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 114649244
[(4-bromo-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259962
N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115387314
N-[(4-bromo-1-methylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]propan-1-amine
CID 114657765
1-(4-bromo-1-methylpyrazol-5-yl)-N-propylbutan-1-amine
CID 114647947
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
N-[(4-bromo-1-methylpyrazol-5-yl)-(4-methylmorpholin-2-yl)methyl]propan-1-amine
CID 114657225
N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346236
N-[(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
1-(4-bromo-1-methylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105053947

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 114659560) is N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1c(Br)cnn1C)C1SCCSC1C.
What is the InChIKey of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is MTMIIOIQLOPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S2/c1-4-5-15-11(12-10(14)8-16-17(12)3)13-9(2)18-6-7-19-13/h8-9,11,13,15H,4-7H2,1-3H3.
What are the key properties of N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 364.38 g/mol, XLogP of 3.46, 5 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)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114659560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).