(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine

C9H15N3O2S — CID 66118511

IUPAC(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-12-6-11-4-8(12)9(10)7-2-3-15(13,14)5-7/h4,6-7,9H,2-3,5,10H2,1H3
InChIKeyKVIPZGZMWOUXQE-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.15
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine

(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine (PubChem CID 66118511) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine
PubChem CID66118511
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine
SMILESCn1cncc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15N3O2S/c1-12-6-11-4-8(12)9(10)7-2-3-15(13,14)5-7/h4,6-7,9H,2-3,5,10H2,1H3
InChIKeyKVIPZGZMWOUXQE-UHFFFAOYSA-N
XLogP-0.15
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine (CID 66118511) is (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine is Cn1cncc1C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine?
The InChIKey is KVIPZGZMWOUXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-12-6-11-4-8(12)9(10)7-2-3-15(13,14)5-7/h4,6-7,9H,2-3,5,10H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine?
(1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine has a molecular weight of 229.30 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(3-methylimidazol-4-yl)methanamine is sourced from PubChem (CID 66118511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).