1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine

C13H23N3S2 — CID 103345602

IUPAC1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCC1SCC(C(N)CCc2cnn(C)c2)SC1C
InChIInChI=1S/C13H23N3S2/c1-9-10(2)18-13(8-17-9)12(14)5-4-11-6-15-16(3)7-11/h6-7,9-10,12-13H,4-5,8,14H2,1-3H3
InChIKeyNIRYAARRZASXQH-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.31
Rot. Bonds4

About 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine

1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 103345602) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID103345602
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC Name1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCC1SCC(C(N)CCc2cnn(C)c2)SC1C
InChIInChI=1S/C13H23N3S2/c1-9-10(2)18-13(8-17-9)12(14)5-4-11-6-15-16(3)7-11/h6-7,9-10,12-13H,4-5,8,14H2,1-3H3
InChIKeyNIRYAARRZASXQH-UHFFFAOYSA-N
XLogP2.31
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bicyclo[3.1.0]hexanyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029830
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029885
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103012100
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 103344866
1-(2,3-dihydro-1H-inden-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103010749
1-(1,4-dimethyl-1,4-diazepan-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011964
3-(1-methylpyrazol-4-yl)-1-(4-methylthiadiazol-5-yl)propan-1-amine
CID 103029778
1-(1,3-dioxolan-2-yl)-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 103544205
1-(2-methylcyclopropyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103008226
3-(1-methylpyrazol-4-yl)-1-(1,3-thiazol-5-yl)propan-1-amine
CID 103011577
3-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-amine
CID 103030057
4-(3-bromo-3-cyclopropylpropyl)-1-methylpyrazole
CID 63358314

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 103345602) is 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine is CC1SCC(C(N)CCc2cnn(C)c2)SC1C.
What is the InChIKey of 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is NIRYAARRZASXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-9-10(2)18-13(8-17-9)12(14)5-4-11-6-15-16(3)7-11/h6-7,9-10,12-13H,4-5,8,14H2,1-3H3.
What are the key properties of 1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
1-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 285.48 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-(5,6-dimethyl-1,4-dithian-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 103345602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).