ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate

C21H31N5O3S — CID 56608325

IUPACethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(C(C)(C)C)nc2cc(OC)c(NC(=S)N3CCN(C)CC3)cc21
InChIInChI=1S/C21H31N5O3S/c1-7-29-20(27)26-16-12-15(23-19(30)25-10-8-24(5)9-11-25)17(28-6)13-14(16)22-18(26)21(2,3)4/h12-13H,7-11H2,1-6H3,(H,23,30)
InChIKeyHWPYFHABVIKYDC-UHFFFAOYSA-N
MW433.58 g/mol
LogP3.29
Rot. Bonds3

About ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate

ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate (PubChem CID 56608325) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
PubChem CID56608325
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Nameethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(C(C)(C)C)nc2cc(OC)c(NC(=S)N3CCN(C)CC3)cc21
InChIInChI=1S/C21H31N5O3S/c1-7-29-20(27)26-16-12-15(23-19(30)25-10-8-24(5)9-11-25)17(28-6)13-14(16)22-18(26)21(2,3)4/h12-13H,7-11H2,1-6H3,(H,23,30)
InChIKeyHWPYFHABVIKYDC-UHFFFAOYSA-N
XLogP3.29
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-tert-butyl-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate
CID 56613102
N-(5-amino-2-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 58813003
3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid
CID 56625267
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
2-(2-tert-butyl-5,6-dimethoxybenzimidazol-1-yl)ethanol
CID 82149367
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
N-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 95178995
N-(2-tert-butyl-6-chloro-1H-benzimidazol-5-yl)-4-methylpiperazine-1-carbothioamide
CID 56634619
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
ethyl 2-[4-[(4-tert-butylphenyl)carbamothioyl]piperazin-1-yl]acetate
CID 4996156
ethyl 4-(2,1-benzoxazol-6-ylcarbamothioyl)piperazine-1-carboxylate
CID 126201367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate (CID 56608325) is ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate is CCOC(=O)n1c(C(C)(C)C)nc2cc(OC)c(NC(=S)N3CCN(C)CC3)cc21.
What is the InChIKey of ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
The InChIKey is HWPYFHABVIKYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-7-29-20(27)26-16-12-15(23-19(30)25-10-8-24(5)9-11-25)17(28-6)13-14(16)22-18(26)21(2,3)4/h12-13H,7-11H2,1-6H3,(H,23,30).
What are the key properties of ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate?
ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate has a molecular weight of 433.58 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-5-methoxy-6-[(4-methylpiperazine-1-carbothioyl)amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 56608325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).