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

C10H17N3O2S — CID 81039345

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCn1cncc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-13-8-12-6-9(13)5-11-7-10-3-2-4-16(10,14)15/h6,8,10-11H,2-5,7H2,1H3
InChIKeyCGSGRQVKWNSPJB-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.09
Rot. Bonds4

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

1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine (PubChem CID 81039345) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
PubChem CID81039345
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
SMILESCn1cncc1CNCC1CCCS1(=O)=O
InChIInChI=1S/C10H17N3O2S/c1-13-8-12-6-9(13)5-11-7-10-3-2-4-16(10,14)15/h6,8,10-11H,2-5,7H2,1H3
InChIKeyCGSGRQVKWNSPJB-UHFFFAOYSA-N
XLogP0.09
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 ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
CID 81038867
1-(1,1-dioxothiolan-2-yl)-N-[(3-propan-2-ylimidazol-4-yl)methyl]methanamine
CID 81039457
N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81040640
2-cyclopropyl-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 66118770
1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 81038373
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 63002159
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 102836632
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
N-[(3-methylimidazol-4-yl)methyl]-1-[(3S)-1-propylpyrrolidin-3-yl]methanamine
CID 124682664
1-(1,1-dioxothiolan-2-yl)-N-(thiadiazol-4-ylmethyl)methanamine
CID 81038527
N-[(2,6-difluorophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 71916404
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038989

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine (CID 81039345) is 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine is Cn1cncc1CNCC1CCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine?
The InChIKey is CGSGRQVKWNSPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-13-8-12-6-9(13)5-11-7-10-3-2-4-16(10,14)15/h6,8,10-11H,2-5,7H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(3-methylimidazol-4-yl)methyl]methanamine has a molecular weight of 243.33 g/mol, XLogP of 0.09, 4 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-methylimidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 81039345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).