3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid

C21H29N3O4S3 — CID 56625267

IUPAC3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid
SMILESCCCSc1cc2nc(C(C)(C)C)n(C(=O)OCC)c2cc1NC(=S)SCCC(=O)O
InChIInChI=1S/C21H29N3O4S3/c1-6-9-30-16-12-13-15(11-14(16)23-19(29)31-10-8-17(25)26)24(20(27)28-7-2)18(22-13)21(3,4)5/h11-12H,6-10H2,1-5H3,(H,23,29)(H,25,26)
InChIKeyWDTFBELJIIWCCH-UHFFFAOYSA-N
MW483.68 g/mol
LogP5.75
Rot. Bonds8

About 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid

3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid (PubChem CID 56625267) has the molecular formula C21H29N3O4S3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid
PubChem CID56625267
Molecular FormulaC21H29N3O4S3
Molecular Weight483.68 g/mol
Exact Mass483.13
IUPAC Name3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid
SMILESCCCSc1cc2nc(C(C)(C)C)n(C(=O)OCC)c2cc1NC(=S)SCCC(=O)O
InChIInChI=1S/C21H29N3O4S3/c1-6-9-30-16-12-13-15(11-14(16)23-19(29)31-10-8-17(25)26)24(20(27)28-7-2)18(22-13)21(3,4)5/h11-12H,6-10H2,1-5H3,(H,23,29)(H,25,26)
InChIKeyWDTFBELJIIWCCH-UHFFFAOYSA-N
XLogP5.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid?
The IUPAC name of 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid (CID 56625267) is 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid is CCCSc1cc2nc(C(C)(C)C)n(C(=O)OCC)c2cc1NC(=S)SCCC(=O)O.
What is the InChIKey of 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid?
The InChIKey is WDTFBELJIIWCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S3/c1-6-9-30-16-12-13-15(11-14(16)23-19(29)31-10-8-17(25)26)24(20(27)28-7-2)18(22-13)21(3,4)5/h11-12H,6-10H2,1-5H3,(H,23,29)(H,25,26).
What are the key properties of 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid?
3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid has a molecular weight of 483.68 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-3-ethoxycarbonyl-6-propylsulfanylbenzimidazol-5-yl)carbamothioylsulfanyl]propanoic acid is sourced from PubChem (CID 56625267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).