S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate

C27H32N4O2S2 — CID 54028258

IUPACS-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate
SMILESCCCn1c(C(=O)SCCCCCSC(=O)c2nc3ccccc3n2CCC)nc2ccccc21
InChIInChI=1S/C27H32N4O2S2/c1-3-16-30-22-14-8-6-12-20(22)28-24(30)26(32)34-18-10-5-11-19-35-27(33)25-29-21-13-7-9-15-23(21)31(25)17-4-2/h6-9,12-15H,3-5,10-11,16-19H2,1-2H3
InChIKeyLDTAAONYPSZRBG-UHFFFAOYSA-N
MW508.71 g/mol
LogP6.82
Rot. Bonds12

About S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate

S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate (PubChem CID 54028258) has the molecular formula C27H32N4O2S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate.

Molecular Properties

Compound NameS-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate
PubChem CID54028258
Molecular FormulaC27H32N4O2S2
Molecular Weight508.71 g/mol
Exact Mass508.20
IUPAC NameS-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate
SMILESCCCn1c(C(=O)SCCCCCSC(=O)c2nc3ccccc3n2CCC)nc2ccccc21
InChIInChI=1S/C27H32N4O2S2/c1-3-16-30-22-14-8-6-12-20(22)28-24(30)26(32)34-18-10-5-11-19-35-27(33)25-29-21-13-7-9-15-23(21)31(25)17-4-2/h6-9,12-15H,3-5,10-11,16-19H2,1-2H3
InChIKeyLDTAAONYPSZRBG-UHFFFAOYSA-N
XLogP6.82
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl)-(1-propylbenzimidazol-2-yl)methanone
CID 711826
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
1-[1-(2-hydroxyethyl)benzimidazol-2-yl]ethanone
CID 12515570
N-(1-propylbenzimidazol-2-yl)nonanamide
CID 162645010
1-(1-ethylbenzimidazol-2-yl)ethanone
CID 5149999
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
7-amino-1-(1-propylbenzimidazol-2-yl)heptan-2-one
CID 116550162
(2S)-2-(1-propylbenzimidazol-2-yl)sulfanylpropanamide
CID 40730768
(1-ethylbenzimidazol-2-yl)-phenylmethanone
CID 67579558
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)cyclopropane-1-carboxylic acid
CID 64836666

Frequently Asked Questions

What is the IUPAC name of S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate?
The IUPAC name of S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate (CID 54028258) is S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate.
What is the SMILES notation for S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate?
The canonical SMILES for S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate is CCCn1c(C(=O)SCCCCCSC(=O)c2nc3ccccc3n2CCC)nc2ccccc21.
What is the InChIKey of S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate?
The InChIKey is LDTAAONYPSZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S2/c1-3-16-30-22-14-8-6-12-20(22)28-24(30)26(32)34-18-10-5-11-19-35-27(33)25-29-21-13-7-9-15-23(21)31(25)17-4-2/h6-9,12-15H,3-5,10-11,16-19H2,1-2H3.
What are the key properties of S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate?
S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate has a molecular weight of 508.71 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(1-propylbenzimidazole-2-carbonyl)sulfanylpentyl] 1-propylbenzimidazole-2-carbothioate is sourced from PubChem (CID 54028258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).