ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate

C16H22N4O2S — CID 947679

IUPACethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2c(=S)n(C)c3ccccc32)CC1
InChIInChI=1S/C16H22N4O2S/c1-3-22-16(21)19-10-8-18(9-11-19)12-20-14-7-5-4-6-13(14)17(2)15(20)23/h4-7H,3,8-12H2,1-2H3
InChIKeyJRVVZADPFHAEOG-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.44
Rot. Bonds3

About ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 947679) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
PubChem CID947679
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Nameethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2c(=S)n(C)c3ccccc32)CC1
InChIInChI=1S/C16H22N4O2S/c1-3-22-16(21)19-10-8-18(9-11-19)12-20-14-7-5-4-6-13(14)17(2)15(20)23/h4-7H,3,8-12H2,1-2H3
InChIKeyJRVVZADPFHAEOG-UHFFFAOYSA-N
XLogP2.44
TPSA42.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxamide
CID 46443562
ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1043111
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazine-1-carboxylate
CID 16574565
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567
ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate
CID 131854405
CID 58181055
CID 58181055
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate (CID 947679) is ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2c(=S)n(C)c3ccccc32)CC1.
What is the InChIKey of ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is JRVVZADPFHAEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-3-22-16(21)19-10-8-18(9-11-19)12-20-14-7-5-4-6-13(14)17(2)15(20)23/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 334.45 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 947679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).