1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione

C22H25Cl2NS — CID 146163721

IUPAC1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione
SMILESCc1cccc([C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)N2C(=S)C(C)(C)C)c1
InChIInChI=1S/C22H25Cl2NS/c1-14-6-5-7-15(12-14)19-10-11-20(25(19)21(26)22(2,3)4)16-8-9-17(23)18(24)13-16/h5-9,12-13,19-20H,10-11H2,1-4H3/t19-,20-/m0/s1
InChIKeyFJHBKUGFMFRCJS-PMACEKPBSA-N
MW406.42 g/mol
LogP7.55
Rot. Bonds2

About 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione

1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione (PubChem CID 146163721) has the molecular formula C22H25Cl2NS and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione.

Molecular Properties

Compound Name1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione
PubChem CID146163721
Molecular FormulaC22H25Cl2NS
Molecular Weight406.42 g/mol
Exact Mass405.11
IUPAC Name1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione
SMILESCc1cccc([C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)N2C(=S)C(C)(C)C)c1
InChIInChI=1S/C22H25Cl2NS/c1-14-6-5-7-15(12-14)19-10-11-20(25(19)21(26)22(2,3)4)16-8-9-17(23)18(24)13-16/h5-9,12-13,19-20H,10-11H2,1-4H3/t19-,20-/m0/s1
InChIKeyFJHBKUGFMFRCJS-PMACEKPBSA-N
XLogP7.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.42
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione?
The IUPAC name of 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione (CID 146163721) is 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione.
What is the SMILES notation for 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione?
The canonical SMILES for 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione is Cc1cccc([C@@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)N2C(=S)C(C)(C)C)c1.
What is the InChIKey of 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione?
The InChIKey is FJHBKUGFMFRCJS-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25Cl2NS/c1-14-6-5-7-15(12-14)19-10-11-20(25(19)21(26)22(2,3)4)16-8-9-17(23)18(24)13-16/h5-9,12-13,19-20H,10-11H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione?
1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione has a molecular weight of 406.42 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione is sourced from PubChem (CID 146163721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).