1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine

C12H21N3O2S — CID 81039457

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine
SMILESCC(C)n1cncc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-10(2)15-9-14-7-11(15)6-13-8-12-4-3-5-18(12,16)17/h7,9-10,12-13H,3-6,8H2,1-2H3
InChIKeyNBLDAMSFYSSANT-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.13
Rot. Bonds5

About 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine (PubChem CID 81039457) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine
PubChem CID81039457
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine
SMILESCC(C)n1cncc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C12H21N3O2S/c1-10(2)15-9-14-7-11(15)6-13-8-12-4-3-5-18(12,16)17/h7,9-10,12-13H,3-6,8H2,1-2H3
InChIKeyNBLDAMSFYSSANT-UHFFFAOYSA-N
XLogP1.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 81039345
1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
CID 81038867
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81040640
1-[[(3-propan-2-ylimidazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 66164576
1-(4-methylmorpholin-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine
CID 79082730
N-cyclopropyl-3-[(3-propan-2-ylimidazol-4-yl)methylamino]propanamide
CID 79385761
(1S)-1-cyclohexyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
CID 81387906
2-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 66162182
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 81039646
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
N'-[(3-propan-2-ylimidazol-4-yl)methyl]propane-1,3-diamine
CID 66132307
2,2-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]cyclopropan-1-amine
CID 66162773

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine (CID 81039457) is 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine is CC(C)n1cncc1CNCC1CCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine?
The InChIKey is NBLDAMSFYSSANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-10(2)15-9-14-7-11(15)6-13-8-12-4-3-5-18(12,16)17/h7,9-10,12-13H,3-6,8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine has a molecular weight of 271.39 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 81039457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).