ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate

C12H14N4O3S — CID 115979948

IUPACethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H14N4O3S/c1-2-19-12(18)16-10(17)6-20-11-14-8-4-3-7(13)5-9(8)15-11/h3-5H,2,6,13H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyWMACWAQETDRGOJ-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.51
Rot. Bonds4

About ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate

ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate (PubChem CID 115979948) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
PubChem CID115979948
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Nameethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C12H14N4O3S/c1-2-19-12(18)16-10(17)6-20-11-14-8-4-3-7(13)5-9(8)15-11/h3-5H,2,6,13H2,1H3,(H,14,15)(H,16,17,18)
InChIKeyWMACWAQETDRGOJ-UHFFFAOYSA-N
XLogP1.51
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[ethyl-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]acetyl]carbamate
CID 9197989
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246559
methyl 3-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]butanoate
CID 112645747
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 115979905
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
ethyl 4-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 18078306
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 5134379

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate (CID 115979948) is ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate is CCOC(=O)NC(=O)CSc1nc2ccc(N)cc2[nH]1.
What is the InChIKey of ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate?
The InChIKey is WMACWAQETDRGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-2-19-12(18)16-10(17)6-20-11-14-8-4-3-7(13)5-9(8)15-11/h3-5H,2,6,13H2,1H3,(H,14,15)(H,16,17,18).
What are the key properties of ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate?
ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate has a molecular weight of 294.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]acetyl]carbamate is sourced from PubChem (CID 115979948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).