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

C8H13N3O2S2 — CID 63921900

IUPAC1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCc2csnn2)C1
InChIInChI=1S/C8H13N3O2S2/c12-15(13)3-1-2-7(6-15)9-4-8-5-14-11-10-8/h5,7,9H,1-4,6H2
InChIKeyVEPVBSLOZMDRKA-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.20
Rot. Bonds3

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

1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine (PubChem CID 63921900) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine
PubChem CID63921900
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Name1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine
SMILESO=S1(=O)CCCC(NCc2csnn2)C1
InChIInChI=1S/C8H13N3O2S2/c12-15(13)3-1-2-7(6-15)9-4-8-5-14-11-10-8/h5,7,9H,1-4,6H2
InChIKeyVEPVBSLOZMDRKA-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 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine?
The IUPAC name of 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine (CID 63921900) is 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine is O=S1(=O)CCCC(NCc2csnn2)C1.
What is the InChIKey of 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine?
The InChIKey is VEPVBSLOZMDRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c12-15(13)3-1-2-7(6-15)9-4-8-5-14-11-10-8/h5,7,9H,1-4,6H2.
What are the key properties of 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine?
1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-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 1,1-dioxo-N-(thiadiazol-4-ylmethyl)thian-3-amine is sourced from PubChem (CID 63921900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).