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

C12H20BrN3S2 — CID 114658042

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CSCCS1
InChIInChI=1S/C12H20BrN3S2/c1-3-14-11(10-8-17-5-6-18-10)12-9(13)7-15-16(12)4-2/h7,10-11,14H,3-6,8H2,1-2H3
InChIKeyLOYAXFNXPMPCIS-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.16
Rot. Bonds5

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

N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 114658042) has the molecular formula C12H20BrN3S2 and a molecular weight of 350.35 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
PubChem CID114658042
Molecular FormulaC12H20BrN3S2
Molecular Weight350.35 g/mol
Exact Mass349.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CSCCS1
InChIInChI=1S/C12H20BrN3S2/c1-3-14-11(10-8-17-5-6-18-10)12-9(13)7-15-16(12)4-2/h7,10-11,14H,3-6,8H2,1-2H3
InChIKeyLOYAXFNXPMPCIS-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine 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-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114658889
2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658049
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105040348
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-methylmethanamine
CID 114658071
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 105182896
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654743
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79966412
N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346236
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine (CID 114658042) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CC)C1CSCCS1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is LOYAXFNXPMPCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S2/c1-3-14-11(10-8-17-5-6-18-10)12-9(13)7-15-16(12)4-2/h7,10-11,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 350.35 g/mol, XLogP of 3.16, 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-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 114658042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).