methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate

C19H30N4O2S — CID 143203982

IUPACmethyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
SMILESCCCn1c(C(C)(C)C)nc2cc(N(C)SN(C)CC(=O)OC)ccc21
InChIInChI=1S/C19H30N4O2S/c1-8-11-23-16-10-9-14(12-15(16)20-18(23)19(2,3)4)22(6)26-21(5)13-17(24)25-7/h9-10,12H,8,11,13H2,1-7H3
InChIKeyIQNNLLJYAAMEHV-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.85
Rot. Bonds7

About methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate

methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate (PubChem CID 143203982) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
PubChem CID143203982
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Namemethyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
SMILESCCCn1c(C(C)(C)C)nc2cc(N(C)SN(C)CC(=O)OC)ccc21
InChIInChI=1S/C19H30N4O2S/c1-8-11-23-16-10-9-14(12-15(16)20-18(23)19(2,3)4)22(6)26-21(5)13-17(24)25-7/h9-10,12H,8,11,13H2,1-7H3
InChIKeyIQNNLLJYAAMEHV-UHFFFAOYSA-N
XLogP3.85
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967
2-tert-butyl-1-ethyl-N-methoxy-N-methylbenzimidazole-5-carboxamide;cyclohexane
CID 142973027
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
2-tert-butyl-1-ethyl-N-methyl-N-(3-methylimidazol-3-ium-1-yl)sulfanylbenzimidazol-5-amine
CID 143204170
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
2-tert-butyl-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-5-amine
CID 62640970
methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate
CID 91338809
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N,2,2-trimethylpropanamide
CID 11338075

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate?
The IUPAC name of methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate (CID 143203982) is methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate is CCCn1c(C(C)(C)C)nc2cc(N(C)SN(C)CC(=O)OC)ccc21.
What is the InChIKey of methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate?
The InChIKey is IQNNLLJYAAMEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-8-11-23-16-10-9-14(12-15(16)20-18(23)19(2,3)4)22(6)26-21(5)13-17(24)25-7/h9-10,12H,8,11,13H2,1-7H3.
What are the key properties of methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate?
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate has a molecular weight of 378.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate is sourced from PubChem (CID 143203982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).