2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)

C19H26N2O2S2 — CID 88707489

IUPAC2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)
SMILESCC(C)(C)C(C(=O)S)C(C(=O)S)(c1nc2ccccc2[nH]1)C(C)(C)C
InChIInChI=1S/C19H26N2O2S2/c1-17(2,3)13(14(22)24)19(16(23)25,18(4,5)6)15-20-11-9-7-8-10-12(11)21-15/h7-10,13H,1-6H3,(H,20,21)(H,22,24)(H,23,25)
InChIKeyDWVLOPLPCWJLFB-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.42
Rot. Bonds4

About 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)

2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid) (PubChem CID 88707489) has the molecular formula C19H26N2O2S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid).

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)
PubChem CID88707489
Molecular FormulaC19H26N2O2S2
Molecular Weight378.56 g/mol
Exact Mass378.14
IUPAC Name2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)
SMILESCC(C)(C)C(C(=O)S)C(C(=O)S)(c1nc2ccccc2[nH]1)C(C)(C)C
InChIInChI=1S/C19H26N2O2S2/c1-17(2,3)13(14(22)24)19(16(23)25,18(4,5)6)15-20-11-9-7-8-10-12(11)21-15/h7-10,13H,1-6H3,(H,20,21)(H,22,24)(H,23,25)
InChIKeyDWVLOPLPCWJLFB-UHFFFAOYSA-N
XLogP4.42
TPSA62.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016
[1-(1H-benzimidazol-2-yl)-1-phosphonoethyl]phosphonic acid;hydrate
CID 87788958
1H-benzimidazole-2-carbothioic S-acid
CID 19781386
2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
CID 57069961
3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid
CID 88707986
2-[2-(2-fluorophenyl)propan-2-yl]-1H-benzimidazole
CID 149030200
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide
CID 751239
2-amino-N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 110460891
1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
CID 57302546
N-[2-(1H-benzimidazol-2-yl)propan-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 136559491
1-(1H-benzimidazol-2-ylamino)-3,3-dimethylbutan-2-ol
CID 133410270
1H-benzimidazol-2-yl(difluoro)methanesulfonate
CID 5047631

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid) (CID 88707489) is 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid).
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid) is CC(C)(C)C(C(=O)S)C(C(=O)S)(c1nc2ccccc2[nH]1)C(C)(C)C.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)?
The InChIKey is DWVLOPLPCWJLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2/c1-17(2,3)13(14(22)24)19(16(23)25,18(4,5)6)15-20-11-9-7-8-10-12(11)21-15/h7-10,13H,1-6H3,(H,20,21)(H,22,24)(H,23,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid)?
2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid) has a molecular weight of 378.56 g/mol, XLogP of 4.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-2,3-ditert-butylbutanebis(thioic S-acid) is sourced from PubChem (CID 88707489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).