N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

C10H17N3O2S — CID 66118433

IUPACN-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCn1cncc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-2-13-8-11-5-10(13)6-12-9-3-4-16(14,15)7-9/h5,8-9,12H,2-4,6-7H2,1H3
InChIKeyQQHWWVPGXCLKIV-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.18
Rot. Bonds4

About N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine

N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 66118433) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID66118433
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC NameN-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCCn1cncc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-2-13-8-11-5-10(13)6-12-9-3-4-16(14,15)7-9/h5,8-9,12H,2-4,6-7H2,1H3
InChIKeyQQHWWVPGXCLKIV-UHFFFAOYSA-N
XLogP0.18
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66164257
N-[2-[5-(1-ethylpyrazol-4-yl)imidazol-1-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 46980200
1-butyl-N-[(3-ethylimidazol-4-yl)methyl]piperidin-4-amine
CID 66133818
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 103913826
N-[(3-ethylimidazol-4-yl)methyl]-2-methylcyclopropan-1-amine
CID 66135498
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 79578518
N-[(3-ethylimidazol-4-yl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83007196
3-[(3-ethylimidazol-4-yl)methylamino]piperidine-2,6-dione
CID 66134685
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716
N-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 62697401
3-[(3-ethylimidazol-4-yl)methylamino]azepan-2-one
CID 66132755
N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66134636

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine (CID 66118433) is N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is CCn1cncc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is QQHWWVPGXCLKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-13-8-11-5-10(13)6-12-9-3-4-16(14,15)7-9/h5,8-9,12H,2-4,6-7H2,1H3.
What are the key properties of N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine?
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 243.33 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 66118433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).