tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

C21H27N7O2S2 — CID 72713540

IUPACtert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3nc4ccccc4[nH]3)nn2)CC1
InChIInChI=1S/C21H27N7O2S2/c1-21(2,3)30-19(29)26-8-10-27(11-9-26)20(31)32-14-15-12-28(25-24-15)13-18-22-16-6-4-5-7-17(16)23-18/h4-7,12H,8-11,13-14H2,1-3H3,(H,22,23)
InChIKeyQLNCQBUXYHMXNH-UHFFFAOYSA-N
MW473.63 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate

tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (PubChem CID 72713540) has the molecular formula C21H27N7O2S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
PubChem CID72713540
Molecular FormulaC21H27N7O2S2
Molecular Weight473.63 g/mol
Exact Mass473.17
IUPAC Nametert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3nc4ccccc4[nH]3)nn2)CC1
InChIInChI=1S/C21H27N7O2S2/c1-21(2,3)30-19(29)26-8-10-27(11-9-26)20(31)32-14-15-12-28(25-24-15)13-18-22-16-6-4-5-7-17(16)23-18/h4-7,12H,8-11,13-14H2,1-3H3,(H,22,23)
InChIKeyQLNCQBUXYHMXNH-UHFFFAOYSA-N
XLogP3.27
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 72713320
tert-butyl 4-[[1-[(7-amino-2-oxochromen-4-yl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 73055334
tert-butyl 4-[[1-[(2S)-2-hydroxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 155552313
tert-butyl 4-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 71653426
2-[[4-(methoxymethyl)triazol-1-yl]methyl]-1H-benzimidazole
CID 139019671
2-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]ethanol
CID 62400589
3-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]-1,1-dimethylurea
CID 154782280
N-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66191856
tert-butyl 4-[2-[(4-tert-butyltriazol-1-yl)methyl]phenyl]piperazine-1-carboxylate
CID 58996662
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 3-(1H-benzimidazol-2-yloxy)pyrrolidine-1-carboxylate
CID 71629736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate (CID 72713540) is tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)SCc2cn(Cc3nc4ccccc4[nH]3)nn2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
The InChIKey is QLNCQBUXYHMXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S2/c1-21(2,3)30-19(29)26-8-10-27(11-9-26)20(31)32-14-15-12-28(25-24-15)13-18-22-16-6-4-5-7-17(16)23-18/h4-7,12H,8-11,13-14H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate has a molecular weight of 473.63 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 72713540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).