5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine

C8H14N4O3S — CID 106961474

IUPAC5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
SMILESNCc1nnc(NC2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C8H14N4O3S/c9-4-7-11-12-8(15-7)10-6-2-1-3-16(13,14)5-6/h6H,1-5,9H2,(H,10,12)
InChIKeyOBTLWVUQCLXFHD-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.48
Rot. Bonds3

About 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine

5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 106961474) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
PubChem CID106961474
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
SMILESNCc1nnc(NC2CCCS(=O)(=O)C2)o1
InChIInChI=1S/C8H14N4O3S/c9-4-7-11-12-8(15-7)10-6-2-1-3-16(13,14)5-6/h6H,1-5,9H2,(H,10,12)
InChIKeyOBTLWVUQCLXFHD-UHFFFAOYSA-N
XLogP-0.48
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine
CID 106961478
5-(2-chloroethyl)-N-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106959070
5-(aminomethyl)-N-(3,3-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106963483
N-(1,1-dioxothiolan-3-yl)-5-pyridin-2-yl-1,3,4-oxadiazol-2-amine
CID 110456253
N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
CID 63923752
5-(aminomethyl)-N-(2,2-dimethylcyclohexyl)-1,3,4-oxadiazol-2-amine
CID 106962960
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63924723
[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 115038282
N-cycloheptyl-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968561
N-(1,1-dioxothian-3-yl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79504359
2-N-(1,1-dioxothian-3-yl)quinoline-2,6-diamine
CID 63923297
4-(aminomethyl)-N-(1,1-dioxothian-3-yl)-2,5-dimethylfuran-3-sulfonamide
CID 106065911

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine (CID 106961474) is 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine is NCc1nnc(NC2CCCS(=O)(=O)C2)o1.
What is the InChIKey of 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is OBTLWVUQCLXFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c9-4-7-11-12-8(15-7)10-6-2-1-3-16(13,14)5-6/h6H,1-5,9H2,(H,10,12).
What are the key properties of 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine?
5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 246.29 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(1,1-dioxothian-3-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106961474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).