1,1-dioxo-N-prop-2-enylthian-4-amine

C8H15NO2S — CID 43511414

IUPAC1,1-dioxo-N-prop-2-enylthian-4-amine
SMILESC=CCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c1-2-5-9-8-3-6-12(10,11)7-4-8/h2,8-9H,1,3-7H2
InChIKeyRWQNUHJLFXAOCZ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.34
Rot. Bonds3

About 1,1-dioxo-N-prop-2-enylthian-4-amine

1,1-dioxo-N-prop-2-enylthian-4-amine (PubChem CID 43511414) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1,1-dioxo-N-prop-2-enylthian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-prop-2-enylthian-4-amine
PubChem CID43511414
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1,1-dioxo-N-prop-2-enylthian-4-amine
SMILESC=CCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C8H15NO2S/c1-2-5-9-8-3-6-12(10,11)7-4-8/h2,8-9H,1,3-7H2
InChIKeyRWQNUHJLFXAOCZ-UHFFFAOYSA-N
XLogP0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-prop-2-enylthian-4-amine?
The IUPAC name of 1,1-dioxo-N-prop-2-enylthian-4-amine (CID 43511414) is 1,1-dioxo-N-prop-2-enylthian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-prop-2-enylthian-4-amine?
The canonical SMILES for 1,1-dioxo-N-prop-2-enylthian-4-amine is C=CCNC1CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-N-prop-2-enylthian-4-amine?
The InChIKey is RWQNUHJLFXAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-5-9-8-3-6-12(10,11)7-4-8/h2,8-9H,1,3-7H2.
What are the key properties of 1,1-dioxo-N-prop-2-enylthian-4-amine?
1,1-dioxo-N-prop-2-enylthian-4-amine has a molecular weight of 189.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-prop-2-enylthian-4-amine is sourced from PubChem (CID 43511414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).