1,1-dioxo-N-propan-2-ylthian-3-amine

C8H17NO2S — CID 63909668

IUPAC1,1-dioxo-N-propan-2-ylthian-3-amine
SMILESCC(C)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-7(2)9-8-4-3-5-12(10,11)6-8/h7-9H,3-6H2,1-2H3
InChIKeyWYEWERDIORCRKP-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.56
Rot. Bonds2

About 1,1-dioxo-N-propan-2-ylthian-3-amine

1,1-dioxo-N-propan-2-ylthian-3-amine (PubChem CID 63909668) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 1,1-dioxo-N-propan-2-ylthian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-propan-2-ylthian-3-amine
PubChem CID63909668
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name1,1-dioxo-N-propan-2-ylthian-3-amine
SMILESCC(C)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C8H17NO2S/c1-7(2)9-8-4-3-5-12(10,11)6-8/h7-9H,3-6H2,1-2H3
InChIKeyWYEWERDIORCRKP-UHFFFAOYSA-N
XLogP0.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-propan-2-ylthian-3-amine?
The IUPAC name of 1,1-dioxo-N-propan-2-ylthian-3-amine (CID 63909668) is 1,1-dioxo-N-propan-2-ylthian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-propan-2-ylthian-3-amine?
The canonical SMILES for 1,1-dioxo-N-propan-2-ylthian-3-amine is CC(C)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-propan-2-ylthian-3-amine?
The InChIKey is WYEWERDIORCRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(2)9-8-4-3-5-12(10,11)6-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 1,1-dioxo-N-propan-2-ylthian-3-amine?
1,1-dioxo-N-propan-2-ylthian-3-amine has a molecular weight of 191.30 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-propan-2-ylthian-3-amine is sourced from PubChem (CID 63909668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).