[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine

C8H13N3O2S2 — CID 115046104

IUPAC[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESNCc1nnc(C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C8H13N3O2S2/c9-5-7-10-11-8(14-7)6-1-3-15(12,13)4-2-6/h6H,1-5,9H2
InChIKeyLNFMGSHBWMUDQJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.29
Rot. Bonds2

About [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine

[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 115046104) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID115046104
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Name[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESNCc1nnc(C2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C8H13N3O2S2/c9-5-7-10-11-8(14-7)6-1-3-15(12,13)4-2-6/h6H,1-5,9H2
InChIKeyLNFMGSHBWMUDQJ-UHFFFAOYSA-N
XLogP0.29
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]methanamine
CID 115038282
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 115337336
2-cyclobutyl-5-(cyclobutylsulfonylmethyl)-1,3,4-thiadiazole
CID 167854338
2-[5-(1,1-dioxothian-4-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 115045595
2-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)ethanesulfonic acid
CID 172800971
[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
CID 115037328
2-[2-(1,1-dioxothian-4-yl)-1,3-thiazol-5-yl]-N-methylethanamine
CID 115089963
[4-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazol-2-yl]methanol
CID 115046099
4-(2-bromo-1,3-thiazol-5-yl)thiane 1,1-dioxide
CID 117259744
2-cyclopropyl-5-(piperazin-1-ylmethyl)-1,3,4-thiadiazole
CID 82287425
2-[5-(thian-2-yl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 80596034
[4-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]methanamine
CID 115335998

Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine (CID 115046104) is [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine is NCc1nnc(C2CCS(=O)(=O)CC2)s1.
What is the InChIKey of [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is LNFMGSHBWMUDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c9-5-7-10-11-8(14-7)6-1-3-15(12,13)4-2-6/h6H,1-5,9H2.
What are the key properties of [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine?
[5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 247.34 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothian-4-yl)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 115046104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).