[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine

C13H25N3O2S — CID 63923838

IUPAC[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine
SMILESNCC1(N2CCN(C3CC3)CC2)CCCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O2S/c14-10-13(4-1-9-19(17,18)11-13)16-7-5-15(6-8-16)12-2-3-12/h12H,1-11,14H2
InChIKeyIZSFKLAAEQTKDI-UHFFFAOYSA-N
MW287.43 g/mol
LogP-0.33
Rot. Bonds3

About [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine

[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine (PubChem CID 63923838) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine
PubChem CID63923838
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine
SMILESNCC1(N2CCN(C3CC3)CC2)CCCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O2S/c14-10-13(4-1-9-19(17,18)11-13)16-7-5-15(6-8-16)12-2-3-12/h12H,1-11,14H2
InChIKeyIZSFKLAAEQTKDI-UHFFFAOYSA-N
XLogP-0.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(8-azaspiro[4.5]decan-8-yl)-1,1-dioxothian-3-yl]methanamine
CID 63923648
[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine
CID 63922455
[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,1-dioxothian-3-yl]methanamine
CID 79940771
[3-[3-(methoxymethyl)pyrrolidin-1-yl]-1,1-dioxothian-3-yl]methanamine
CID 64571099
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,1-dioxothian-3-yl]methanamine
CID 107453906
[3-(3-morpholin-4-ylpyrrolidin-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 63169895
[3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 65319426
[3-(2-ethylpiperidin-1-yl)-1,1-dioxothian-3-yl]methanamine
CID 63921849
(1,1-dioxo-3-piperidin-1-ylthietan-3-yl)methanamine
CID 105473181
[1-(4-cyclopropylpiperazin-1-yl)-3,3-dimethylcyclopentyl]methanamine
CID 80705604
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclooctyl]methanamine
CID 79937680
[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 82746287

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine?
The IUPAC name of [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine (CID 63923838) is [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine.
What is the SMILES notation for [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine?
The canonical SMILES for [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine is NCC1(N2CCN(C3CC3)CC2)CCCS(=O)(=O)C1.
What is the InChIKey of [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine?
The InChIKey is IZSFKLAAEQTKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c14-10-13(4-1-9-19(17,18)11-13)16-7-5-15(6-8-16)12-2-3-12/h12H,1-11,14H2.
What are the key properties of [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine?
[3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine has a molecular weight of 287.43 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclopropylpiperazin-1-yl)-1,1-dioxothian-3-yl]methanamine is sourced from PubChem (CID 63923838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).