N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine

C11H19N3O2S — CID 63923427

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCn1ccnc1CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-14-7-6-13-11(14)4-5-12-10-3-2-8-17(15,16)9-10/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyMCKMMVZRPYSNKY-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.13
Rot. Bonds4

About N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine

N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63923427) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63923427
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine
SMILESCn1ccnc1CCNC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-14-7-6-13-11(14)4-5-12-10-3-2-8-17(15,16)9-10/h6-7,10,12H,2-5,8-9H2,1H3
InChIKeyMCKMMVZRPYSNKY-UHFFFAOYSA-N
XLogP0.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine with MolForge

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]cyclooctanamine
CID 61214993
4-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]cyclohexan-1-amine
CID 61214727
N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 114527666
3-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]cyclobutan-1-amine
CID 114531771
N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 61211656
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-3-amine
CID 63924407
3-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]cyclopentan-1-amine
CID 64501340
2-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]cyclohexan-1-amine
CID 61214730
N-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 61210136
1,2-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]piperidin-4-amine
CID 81344994
N-[(1-methylimidazol-2-yl)methyl]cyclobutanamine
CID 62415731
N-[3-methyl-5-(1-methylimidazol-2-yl)pentyl]cyclopropanamine
CID 114532982

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine (CID 63923427) is N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine is Cn1ccnc1CCNC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is MCKMMVZRPYSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-14-7-6-13-11(14)4-5-12-10-3-2-8-17(15,16)9-10/h6-7,10,12H,2-5,8-9H2,1H3.
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine?
N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 257.36 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).