5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

C14H19N3O3S — CID 64904756

IUPAC5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(N)C3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C14H19N3O3S/c1-16-11-4-3-9(7-12(11)17(2)14(16)18)13(15)10-5-6-21(19,20)8-10/h3-4,7,10,13H,5-6,8,15H2,1-2H3
InChIKeyYWQFECLTHSVAKL-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.31
Rot. Bonds2

About 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one

5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 64904756) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID64904756
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(N)C3CCS(=O)(=O)C3)ccc21
InChIInChI=1S/C14H19N3O3S/c1-16-11-4-3-9(7-12(11)17(2)14(16)18)13(15)10-5-6-21(19,20)8-10/h3-4,7,10,13H,5-6,8,15H2,1-2H3
InChIKeyYWQFECLTHSVAKL-UHFFFAOYSA-N
XLogP0.31
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
1,3-dimethyl-5-propan-2-ylbenzimidazol-2-one
CID 59333227
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
5-[amino-(2-methyloxolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79759243
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905167
5-(2-cyclopropyl-1-hydroxyethyl)-1,3-dimethylbenzimidazol-2-one
CID 62299746
5-(1-amino-2-cyclohexylethyl)-1,3-dimethylbenzimidazol-2-one
CID 62299908
(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 64906183
(1,1-dioxothiolan-3-yl)-(2,3,4,5,6-pentamethylphenyl)methanamine
CID 64906184
[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
CID 104658136
(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541
(1,1-dioxothiolan-3-yl)-quinolin-3-ylmethanamine
CID 115336525

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one (CID 64904756) is 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(N)C3CCS(=O)(=O)C3)ccc21.
What is the InChIKey of 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is YWQFECLTHSVAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16-11-4-3-9(7-12(11)17(2)14(16)18)13(15)10-5-6-21(19,20)8-10/h3-4,7,10,13H,5-6,8,15H2,1-2H3.
What are the key properties of 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 309.39 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 64904756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).