(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione

C26H29N2OS+ — CID 7478968

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione
SMILESCCOc1ccccc1C(=S)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2OS/c1-2-29-24-16-10-9-15-23(24)26(30)28-19-17-27(18-20-28)25(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,25H,2,17-20H2,1H3/p+1
InChIKeyFNBIIDKUNPGXDD-UHFFFAOYSA-O
MW417.60 g/mol
LogP3.75
Rot. Bonds6

About (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione

(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione (PubChem CID 7478968) has the molecular formula C26H29N2OS+ and a molecular weight of 417.60 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione
PubChem CID7478968
Molecular FormulaC26H29N2OS+
Molecular Weight417.60 g/mol
Exact Mass417.20
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione
SMILESCCOc1ccccc1C(=S)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H28N2OS/c1-2-29-24-16-10-9-15-23(24)26(30)28-19-17-27(18-20-28)25(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,25H,2,17-20H2,1H3/p+1
InChIKeyFNBIIDKUNPGXDD-UHFFFAOYSA-O
XLogP3.75
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione with MolForge

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Related Compounds

(2-ethoxyphenyl)-piperidin-1-ylmethanethione
CID 926138
(4-benzhydrylpiperazin-1-yl)-(2-ethoxyphenyl)methanone
CID 1070537
(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2202688
1-(2-ethoxyphenyl)-2-hydroxy-2-phenylethanone
CID 22096604
2-ethoxybenzoic acid;zinc
CID 172723273
(4-benzylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2203511
1-(2-ethoxyphenyl)-2-phenylbutan-1-one
CID 114971123
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
CID 7646734
1-[4-(2-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 78795110
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2-ethoxybenzamide
CID 27670539
2-ethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 45155494

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione (CID 7478968) is (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione is CCOc1ccccc1C(=S)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione?
The InChIKey is FNBIIDKUNPGXDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2OS/c1-2-29-24-16-10-9-15-23(24)26(30)28-19-17-27(18-20-28)25(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,25H,2,17-20H2,1H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione?
(4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione has a molecular weight of 417.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(2-ethoxyphenyl)methanethione is sourced from PubChem (CID 7478968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).