1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

C12H21N3S2 — CID 113299695

IUPAC1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCCC1SCCSC1C(NC)c1cnn(C)c1
InChIInChI=1S/C12H21N3S2/c1-4-10-12(17-6-5-16-10)11(13-2)9-7-14-15(3)8-9/h7-8,10-13H,4-6H2,1-3H3
InChIKeyABFAFUCDFPMSKJ-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.31
Rot. Bonds4

About 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 113299695) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID113299695
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCCC1SCCSC1C(NC)c1cnn(C)c1
InChIInChI=1S/C12H21N3S2/c1-4-10-12(17-6-5-16-10)11(13-2)9-7-14-15(3)8-9/h7-8,10-13H,4-6H2,1-3H3
InChIKeyABFAFUCDFPMSKJ-UHFFFAOYSA-N
XLogP2.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine 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-methyl-1-(3-methyl-1,4-dithian-2-yl)-1-(1-methylpyrazol-4-yl)methanamine
CID 115386793
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 114659583
1-(3-ethyl-1,4-dithian-2-yl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 113299723
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2-propylpyrazol-3-yl)methanamine
CID 115387757
1-cyclopropyl-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 43485930
(3-ethyl-1,4-dithian-2-yl)-(1-propylpyrazol-4-yl)methanol
CID 113299465
[(4-bromo-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259962
1-(3,4-dimethoxyphenyl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 115387707
1-(4,4-dimethylcyclohexyl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 65390436
1-(4-bromothiophen-3-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 113299693
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 115387823
(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 112742343

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (CID 113299695) is 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is CCC1SCCSC1C(NC)c1cnn(C)c1.
What is the InChIKey of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is ABFAFUCDFPMSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-4-10-12(17-6-5-16-10)11(13-2)9-7-14-15(3)8-9/h7-8,10-13H,4-6H2,1-3H3.
What are the key properties of 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 271.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 113299695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).