N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine

C12H25N3O2S — CID 56611280

IUPACN-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine
SMILESNCC(NC1CCS(=O)(=O)CC1)N1CCCCC1
InChIInChI=1S/C12H25N3O2S/c13-10-12(15-6-2-1-3-7-15)14-11-4-8-18(16,17)9-5-11/h11-12,14H,1-10,13H2
InChIKeyHMSBRIYGHFRNCB-UHFFFAOYSA-N
MW275.42 g/mol
LogP-0.08
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine

N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine (PubChem CID 56611280) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine
PubChem CID56611280
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC NameN-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine
SMILESNCC(NC1CCS(=O)(=O)CC1)N1CCCCC1
InChIInChI=1S/C12H25N3O2S/c13-10-12(15-6-2-1-3-7-15)14-11-4-8-18(16,17)9-5-11/h11-12,14H,1-10,13H2
InChIKeyHMSBRIYGHFRNCB-UHFFFAOYSA-N
XLogP-0.08
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine (CID 56611280) is N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine is NCC(NC1CCS(=O)(=O)CC1)N1CCCCC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine?
The InChIKey is HMSBRIYGHFRNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c13-10-12(15-6-2-1-3-7-15)14-11-4-8-18(16,17)9-5-11/h11-12,14H,1-10,13H2.
What are the key properties of N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine?
N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine has a molecular weight of 275.42 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-1-piperidin-1-ylethane-1,2-diamine is sourced from PubChem (CID 56611280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).