2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine

C21H29NS2 — CID 10240

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IUPAC2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
SMILESCCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
InChIKeyIZLPZXSZLLELBJ-UHFFFAOYSA-N
MW359.60 g/mol
LogP5.96
Rot. Bonds10

About 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine

2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine (PubChem CID 10240) has the molecular formula C21H29NS2 and a molecular weight of 359.60 g/mol. Its IUPAC name is 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
PubChem CID10240
Molecular FormulaC21H29NS2
Molecular Weight359.60 g/mol
Exact Mass359.17
IUPAC Name2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine
SMILESCCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3
InChIKeyIZLPZXSZLLELBJ-UHFFFAOYSA-N
XLogP5.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dothiepin
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Dosulepin
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Dothiepin Hydrochloride
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Dothiepin, Z-
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2-(Biphenyl-2-ylthio)-N,N-dimethylethanamine
CID 46233381
2-(Biphenyl-3-ylthio)-N,N-dimethylethanamine
CID 46233485
1-Methyl-4-{2-[(4-methylphenyl)thio]ethyl}piperazine hydrochloride
CID 2993447
Ethanamine, 2-[(diphenylmethyl)thio]-N,N-dimethyl-
CID 3028320
cis-Dothiepin hydrochloride
CID 6420022
1-[2-(4-Benzyl-phenylsulfanyl)-ethyl]-pyrrolidine
CID 10709151
4-Benzyl-1-(2-phenylsulfanyl-ethyl)-piperidine
CID 12045832
2-[(4-Butylsulfanylphenyl)-phenylmethyl]sulfanylethyl-dimethylazanium chloride
CID 13484

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine (CID 10240) is 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine is CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is IZLPZXSZLLELBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3.
What are the key properties of 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine?
2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 359.60 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylsulfanylphenyl)-phenylmethyl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 10240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).