2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide

C13H20N2S — CID 43175002

IUPAC2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
SMILESCc1ccc(CN(C)CC(C)C(N)=S)cc1
InChIInChI=1S/C13H20N2S/c1-10-4-6-12(7-5-10)9-15(3)8-11(2)13(14)16/h4-7,11H,8-9H2,1-3H3,(H2,14,16)
InChIKeyCCYFEPNVFQHSRD-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.35
Rot. Bonds5

About 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide

2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide (PubChem CID 43175002) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
PubChem CID43175002
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
SMILESCc1ccc(CN(C)CC(C)C(N)=S)cc1
InChIInChI=1S/C13H20N2S/c1-10-4-6-12(7-5-10)9-15(3)8-11(2)13(14)16/h4-7,11H,8-9H2,1-3H3,(H2,14,16)
InChIKeyCCYFEPNVFQHSRD-UHFFFAOYSA-N
XLogP2.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.35
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

3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 82918323
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54991879
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 77070215
2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
CID 115462363
2-(bromomethyl)-N,3-dimethyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 65011782
3-methyl-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]butanenitrile
CID 115254538
2,2-dimethyl-4-[methyl-[(4-methylphenyl)methyl]amino]butanethioamide
CID 65247023
3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
CID 43367666
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 113470998

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide (CID 43175002) is 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide is Cc1ccc(CN(C)CC(C)C(N)=S)cc1.
What is the InChIKey of 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide?
The InChIKey is CCYFEPNVFQHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10-4-6-12(7-5-10)9-15(3)8-11(2)13(14)16/h4-7,11H,8-9H2,1-3H3,(H2,14,16).
What are the key properties of 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide?
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide has a molecular weight of 236.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide is sourced from PubChem (CID 43175002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).