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

C10H17N3O2S — CID 66134432

IUPAC(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine
SMILESCCn1cncc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-2-13-7-12-5-9(13)10(11)8-3-4-16(14,15)6-8/h5,7-8,10H,2-4,6,11H2,1H3
InChIKeySNMCCRYTCLTHGU-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.34
Rot. Bonds3

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

(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine (PubChem CID 66134432) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine
PubChem CID66134432
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine
SMILESCCn1cncc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-2-13-7-12-5-9(13)10(11)8-3-4-16(14,15)6-8/h5,7-8,10H,2-4,6,11H2,1H3
InChIKeySNMCCRYTCLTHGU-UHFFFAOYSA-N
XLogP0.34
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.34
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-ethylimidazol-4-yl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine (CID 66134432) is (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine is CCn1cncc1C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine?
The InChIKey is SNMCCRYTCLTHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-13-7-12-5-9(13)10(11)8-3-4-16(14,15)6-8/h5,7-8,10H,2-4,6,11H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine?
(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methanamine has a molecular weight of 243.33 g/mol, XLogP of 0.34, 3 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-ethylimidazol-4-yl)methanamine is sourced from PubChem (CID 66134432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).