N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C16H26IN3S — CID 111738483

IUPACN',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(SC)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H25N3S.HI/c1-16(2)9-10-19(12-16)15(17-3)18-11-13-5-7-14(20-4)8-6-13;/h5-8H,9-12H2,1-4H3,(H,17,18);1H
InChIKeySYJNTFIYIROPEW-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.83
Rot. Bonds3

About N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111738483) has the molecular formula C16H26IN3S and a molecular weight of 419.38 g/mol. Its IUPAC name is N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111738483
Molecular FormulaC16H26IN3S
Molecular Weight419.38 g/mol
Exact Mass419.09
IUPAC NameN',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(SC)cc1)N1CCC(C)(C)C1.I
InChIInChI=1S/C16H25N3S.HI/c1-16(2)9-10-19(12-16)15(17-3)18-11-13-5-7-14(20-4)8-6-13;/h5-8H,9-12H2,1-4H3,(H,17,18);1H
InChIKeySYJNTFIYIROPEW-UHFFFAOYSA-N
XLogP3.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738769
N',3,3-trimethyl-N-[(4-methylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738770
N-benzyl-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738646
N-[(4-cyanophenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740325
4-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111739633
N',3,3-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738773
N',3,3-trimethyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738399
N-benzyl-2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111739057
N',3,3-trimethyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739118
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N',3,3-trimethyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739955
N-[(6-chloro-3-pyridinyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
CID 111738276

Frequently Asked Questions

What is the IUPAC name of N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111738483) is N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(SC)cc1)N1CCC(C)(C)C1.I.
What is the InChIKey of N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SYJNTFIYIROPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S.HI/c1-16(2)9-10-19(12-16)15(17-3)18-11-13-5-7-14(20-4)8-6-13;/h5-8H,9-12H2,1-4H3,(H,17,18);1H.
What are the key properties of N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 419.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,3-trimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111738483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).