1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine

C15H21N3O2S — CID 81043351

IUPAC1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
SMILESCCn1c(CNCC2CCCS2(=O)=O)nc2ccccc21
InChIInChI=1S/C15H21N3O2S/c1-2-18-14-8-4-3-7-13(14)17-15(18)11-16-10-12-6-5-9-21(12,19)20/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3
InChIKeyHCGPVRNBZXQUOQ-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.72
Rot. Bonds5

About 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine

1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine (PubChem CID 81043351) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
PubChem CID81043351
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
SMILESCCn1c(CNCC2CCCS2(=O)=O)nc2ccccc21
InChIInChI=1S/C15H21N3O2S/c1-2-18-14-8-4-3-7-13(14)17-15(18)11-16-10-12-6-5-9-21(12,19)20/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3
InChIKeyHCGPVRNBZXQUOQ-UHFFFAOYSA-N
XLogP1.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-2-yl)-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 81038373
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 93418668
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411845
1-(2-bicyclo[2.2.1]heptanyl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 62734834
1-(1,1-dioxothiolan-2-yl)-N-(quinolin-2-ylmethyl)methanamine
CID 81039352
2-[[2-(2-chloroethyl)benzimidazol-1-yl]methyl]thiolane 1,1-dioxide
CID 81040364
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-[(8S)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine
CID 97060170
N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylcyclobutan-1-amine
CID 115765848
2-[(1-ethylbenzimidazol-2-yl)methylamino]-N-methylacetamide
CID 60673139
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-methylcyclopentan-1-amine
CID 61366163

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine (CID 81043351) is 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine is CCn1c(CNCC2CCCS2(=O)=O)nc2ccccc21.
What is the InChIKey of 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine?
The InChIKey is HCGPVRNBZXQUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-2-18-14-8-4-3-7-13(14)17-15(18)11-16-10-12-6-5-9-21(12,19)20/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine?
1-(1,1-dioxothiolan-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine has a molecular weight of 307.42 g/mol, XLogP of 1.72, 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-[(1-ethylbenzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 81043351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).