5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine

C18H28N2S — CID 79953476

IUPAC5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine
SMILESCc1cc(N2CCCC2)ccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C18H28N2S/c1-14-10-16(20-8-4-5-9-20)6-7-17(14)19-15-11-18(2,3)13-21-12-15/h6-7,10,15,19H,4-5,8-9,11-13H2,1-3H3
InChIKeyAYSHIOBWIUEJEP-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.54
Rot. Bonds3

About 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine

5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine (PubChem CID 79953476) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine
PubChem CID79953476
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine
SMILESCc1cc(N2CCCC2)ccc1NC1CSCC(C)(C)C1
InChIInChI=1S/C18H28N2S/c1-14-10-16(20-8-4-5-9-20)6-7-17(14)19-15-11-18(2,3)13-21-12-15/h6-7,10,15,19H,4-5,8-9,11-13H2,1-3H3
InChIKeyAYSHIOBWIUEJEP-UHFFFAOYSA-N
XLogP4.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[(5,5-dimethylthian-3-yl)amino]-3-methylphenol
CID 79958569
1-N-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutane-1,3-diamine
CID 80559606
N-(2-methyl-4-pyrrolidin-1-ylphenyl)oxan-4-amine
CID 43682374
N-(3,4-dimethylcyclohexyl)-2-methyl-4-pyrrolidin-1-ylaniline
CID 64734134
N-(4,5-dimethoxy-2-methylphenyl)-5,5-dimethylthian-3-amine
CID 79958697
N-(2-fluoro-4-methylphenyl)-5,5-dimethylthian-3-amine
CID 79955065
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
2-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thiolan-3-amine
CID 102670992
5,5-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-1-yl)thian-3-amine
CID 79956036
N-(2-chloro-4-iodophenyl)-5,5-dimethylthian-3-amine
CID 79958215
5,5-dimethyl-N-(2-phenylphenyl)thian-3-amine
CID 79953212
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine (CID 79953476) is 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine is Cc1cc(N2CCCC2)ccc1NC1CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine?
The InChIKey is AYSHIOBWIUEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-14-10-16(20-8-4-5-9-20)6-7-17(14)19-15-11-18(2,3)13-21-12-15/h6-7,10,15,19H,4-5,8-9,11-13H2,1-3H3.
What are the key properties of 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine?
5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine has a molecular weight of 304.50 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)thian-3-amine is sourced from PubChem (CID 79953476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).