ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate

C20H29N5O2S — CID 56613102

IUPACethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(C(C)(C)C)nc2ccc(NC(=S)N3CCN(C)CC3)cc21
InChIInChI=1S/C20H29N5O2S/c1-6-27-19(26)25-16-13-14(7-8-15(16)22-17(25)20(2,3)4)21-18(28)24-11-9-23(5)10-12-24/h7-8,13H,6,9-12H2,1-5H3,(H,21,28)
InChIKeyWZOJULHWKCPZRR-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.28
Rot. Bonds2

About ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate

ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate (PubChem CID 56613102) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
PubChem CID56613102
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Nameethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(C(C)(C)C)nc2ccc(NC(=S)N3CCN(C)CC3)cc21
InChIInChI=1S/C20H29N5O2S/c1-6-27-19(26)25-16-13-14(7-8-15(16)22-17(25)20(2,3)4)21-18(28)24-11-9-23(5)10-12-24/h7-8,13H,6,9-12H2,1-5H3,(H,21,28)
InChIKeyWZOJULHWKCPZRR-UHFFFAOYSA-N
XLogP3.28
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
CID 56608325
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
ethyl 4-[(1-methylindazol-6-yl)carbamoyl]piperazine-1-carboxylate
CID 72889347
ethyl 4-[[4-(dimethylamino)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 23827878
ethyl 4-(quinoxalin-6-ylcarbamoyl)piperazine-1-carboxylate
CID 798084
ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
CID 1072904
3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid
CID 56625267
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 899231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate (CID 56613102) is ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate is CCOC(=O)n1c(C(C)(C)C)nc2ccc(NC(=S)N3CCN(C)CC3)cc21.
What is the InChIKey of ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
The InChIKey is WZOJULHWKCPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-6-27-19(26)25-16-13-14(7-8-15(16)22-17(25)20(2,3)4)21-18(28)24-11-9-23(5)10-12-24/h7-8,13H,6,9-12H2,1-5H3,(H,21,28).
What are the key properties of ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 56613102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).