(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine

C12H21N3S2 — CID 112742343

IUPAC(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1c(C)cnn1C
InChIInChI=1S/C12H21N3S2/c1-4-9-12(17-6-5-16-9)10(13)11-8(2)7-14-15(11)3/h7,9-10,12H,4-6,13H2,1-3H3
InChIKeyATWDNGTYEPKWOH-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.36
Rot. Bonds3

About (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine

(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine (PubChem CID 112742343) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
PubChem CID112742343
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1c(C)cnn1C
InChIInChI=1S/C12H21N3S2/c1-4-9-12(17-6-5-16-9)10(13)11-8(2)7-14-15(11)3/h7,9-10,12H,4-6,13H2,1-3H3
InChIKeyATWDNGTYEPKWOH-UHFFFAOYSA-N
XLogP2.36
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645209
(1,4-dimethylpyrazol-5-yl)-[(1R,2R)-2-ethylcyclopropyl]methanamine
CID 130775622
[(4-bromo-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]hydrazine
CID 105259962
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 114659571
(3-ethyl-1,4-dithian-2-yl)-(4-methylphenyl)methanamine
CID 115387500
(3-ethyl-1,4-dithian-2-yl)-(3-methylthiophen-2-yl)methanamine
CID 115387497
(3-ethyl-1,4-dithian-2-yl)-(1-ethylimidazol-2-yl)methanamine
CID 113299667
(3-ethyl-1,4-dithian-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 113299684
(3-ethyl-1,4-dithian-2-yl)-(2-methylthiophen-3-yl)methanamine
CID 102833588
(3-ethyl-1,4-dithian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881896
(3-ethyl-1,4-dithian-2-yl)-(3-fluoro-4-methylphenyl)methanamine
CID 107129073
1-(3-ethyl-1,4-dithian-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 113299695

Frequently Asked Questions

What is the IUPAC name of (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine (CID 112742343) is (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine is CCC1SCCSC1C(N)c1c(C)cnn1C.
What is the InChIKey of (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
The InChIKey is ATWDNGTYEPKWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-4-9-12(17-6-5-16-9)10(13)11-8(2)7-14-15(11)3/h7,9-10,12H,4-6,13H2,1-3H3.
What are the key properties of (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine?
(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine has a molecular weight of 271.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 112742343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).