N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine

C8H13N3O3S — CID 106392658

IUPACN-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ncon2)C1
InChIInChI=1S/C8H13N3O3S/c12-15(13)3-1-2-7(5-15)9-4-8-10-6-14-11-8/h6-7,9H,1-5H2
InChIKeyCFWZQHBFNOSYFC-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.26
Rot. Bonds3

About N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine

N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine (PubChem CID 106392658) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine
PubChem CID106392658
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC NameN-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2ncon2)C1
InChIInChI=1S/C8H13N3O3S/c12-15(13)3-1-2-7(5-15)9-4-8-10-6-14-11-8/h6-7,9H,1-5H2
InChIKeyCFWZQHBFNOSYFC-UHFFFAOYSA-N
XLogP-0.26
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine (CID 106392658) is N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2ncon2)C1.
What is the InChIKey of N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine?
The InChIKey is CFWZQHBFNOSYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c12-15(13)3-1-2-7(5-15)9-4-8-10-6-14-11-8/h6-7,9H,1-5H2.
What are the key properties of N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine?
N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine has a molecular weight of 231.28 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,4-oxadiazol-3-ylmethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 106392658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).