[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C20H25N4OS2+ — CID 9331213

IUPAC[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)n1c(=S)n(C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C20H24N4OS2/c1-15(2)24-17-7-4-3-6-16(17)23(20(24)26)14-21-9-11-22(12-10-21)19(25)18-8-5-13-27-18/h3-8,13,15H,9-12,14H2,1-2H3/p+1
InChIKeyZNBCIJLKFIUPEL-UHFFFAOYSA-O
MW401.58 g/mol
LogP2.81
Rot. Bonds4

About [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 9331213) has the molecular formula C20H25N4OS2+ and a molecular weight of 401.58 g/mol. Its IUPAC name is [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID9331213
Molecular FormulaC20H25N4OS2+
Molecular Weight401.58 g/mol
Exact Mass401.15
IUPAC Name[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESCC(C)n1c(=S)n(C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccccc21
InChIInChI=1S/C20H24N4OS2/c1-15(2)24-17-7-4-3-6-16(17)23(20(24)26)14-21-9-11-22(12-10-21)19(25)18-8-5-13-27-18/h3-8,13,15H,9-12,14H2,1-2H3/p+1
InChIKeyZNBCIJLKFIUPEL-UHFFFAOYSA-O
XLogP2.81
TPSA34.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
[4-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331398
[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331101
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
CID 20723386
1-methyl-3-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzimidazol-2-one
CID 18142015
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345
(3aR,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331329
(3aS,7aR)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9331281
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629

Frequently Asked Questions

What is the IUPAC name of [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 9331213) is [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is CC(C)n1c(=S)n(C[NH+]2CCN(C(=O)c3cccs3)CC2)c2ccccc21.
What is the InChIKey of [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is ZNBCIJLKFIUPEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4OS2/c1-15(2)24-17-7-4-3-6-16(17)23(20(24)26)14-21-9-11-22(12-10-21)19(25)18-8-5-13-27-18/h3-8,13,15H,9-12,14H2,1-2H3/p+1.
What are the key properties of [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 401.58 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-propan-2-yl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9331213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).