2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide

C15H24N2S — CID 65247023

IUPAC2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide
SMILESCc1ccc(CN(C)CCC(C)(C)C(N)=S)cc1
InChIInChI=1S/C15H24N2S/c1-12-5-7-13(8-6-12)11-17(4)10-9-15(2,3)14(16)18/h5-8H,9-11H2,1-4H3,(H2,16,18)
InChIKeyHJEIOFVTYYBUOE-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.13
Rot. Bonds6

About 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide

2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide (PubChem CID 65247023) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide
PubChem CID65247023
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide
SMILESCc1ccc(CN(C)CCC(C)(C)C(N)=S)cc1
InChIInChI=1S/C15H24N2S/c1-12-5-7-13(8-6-12)11-17(4)10-9-15(2,3)14(16)18/h5-8H,9-11H2,1-4H3,(H2,16,18)
InChIKeyHJEIOFVTYYBUOE-UHFFFAOYSA-N
XLogP3.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide
CID 65247130
2,2-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanethioamide
CID 65249255
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 61386535
2,2-dimethyl-4-[methyl(2-methylsulfonylethyl)amino]butanethioamide
CID 79850638
2,2-dimethyl-4-(4-methylphenoxy)butanethioamide
CID 65248723
3-amino-N,2,2,3-tetramethyl-N-[(4-methylphenyl)methyl]butanamide
CID 65264833
N-tert-butyl-N'-methyl-N'-[(4-methylphenyl)methyl]propane-1,3-diamine
CID 60851524
5-[(2-fluorophenyl)methyl-methylamino]-2,2-dimethylpentanethioamide
CID 65259633
butane;N,N,N'-trimethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 145315457
2-methoxy-N-methyl-N-[(4-methylphenyl)methyl]ethanamine
CID 22951575
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide (CID 65247023) is 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide is Cc1ccc(CN(C)CCC(C)(C)C(N)=S)cc1.
What is the InChIKey of 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide?
The InChIKey is HJEIOFVTYYBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-12-5-7-13(8-6-12)11-17(4)10-9-15(2,3)14(16)18/h5-8H,9-11H2,1-4H3,(H2,16,18).
What are the key properties of 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide?
2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide has a molecular weight of 264.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide is sourced from PubChem (CID 65247023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).