3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine

C8H13N3O2S2 — CID 43679949

IUPAC3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine
SMILESCC1(NCc2csnn2)CCS(=O)(=O)C1
InChIInChI=1S/C8H13N3O2S2/c1-8(2-3-15(12,13)6-8)9-4-7-5-14-11-10-7/h5,9H,2-4,6H2,1H3
InChIKeyINHKIIUXWYDVCW-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.20
Rot. Bonds3

About 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine

3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine (PubChem CID 43679949) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine
PubChem CID43679949
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Name3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine
SMILESCC1(NCc2csnn2)CCS(=O)(=O)C1
InChIInChI=1S/C8H13N3O2S2/c1-8(2-3-15(12,13)6-8)9-4-7-5-14-11-10-7/h5,9H,2-4,6H2,1H3
InChIKeyINHKIIUXWYDVCW-UHFFFAOYSA-N
XLogP0.20
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine?
The IUPAC name of 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine (CID 43679949) is 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine?
The canonical SMILES for 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine is CC1(NCc2csnn2)CCS(=O)(=O)C1.
What is the InChIKey of 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine?
The InChIKey is INHKIIUXWYDVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-8(2-3-15(12,13)6-8)9-4-7-5-14-11-10-7/h5,9H,2-4,6H2,1H3.
What are the key properties of 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine?
3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine has a molecular weight of 247.34 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-(thiadiazol-4-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 43679949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).