3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide

C16H24N2S — CID 62545066

IUPAC3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
SMILESCc1cc(C)c(CN(CCC(N)=S)C2CC2)c(C)c1
InChIInChI=1S/C16H24N2S/c1-11-8-12(2)15(13(3)9-11)10-18(14-4-5-14)7-6-16(17)19/h8-9,14H,4-7,10H2,1-3H3,(H2,17,19)
InChIKeyYXKWZQWGAUDTOR-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.25
Rot. Bonds6

About 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide

3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide (PubChem CID 62545066) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
PubChem CID62545066
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
SMILESCc1cc(C)c(CN(CCC(N)=S)C2CC2)c(C)c1
InChIInChI=1S/C16H24N2S/c1-11-8-12(2)15(13(3)9-11)10-18(14-4-5-14)7-6-16(17)19/h8-9,14H,4-7,10H2,1-3H3,(H2,17,19)
InChIKeyYXKWZQWGAUDTOR-UHFFFAOYSA-N
XLogP3.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.25
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

N'-cyclopropyl-N'-[(2,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 62544891
3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
CID 54997488
4-N-ethyl-4-N-[(2,4,6-trimethylphenyl)methyl]cyclohexane-1,4-diamine
CID 79115828
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
CID 79266921
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
CID 54997340
3-[cyclopropyl-[(1-methyltriazol-4-yl)methyl]amino]propanethioamide
CID 107042943
3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
CID 54997344
3-[(4-chloro-2-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 114849123
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
3-[cyclopropyl-[(2-methyltetrazol-5-yl)methyl]amino]propanethioamide
CID 107042942
3-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]propanethioamide
CID 64772003

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide (CID 62545066) is 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide is Cc1cc(C)c(CN(CCC(N)=S)C2CC2)c(C)c1.
What is the InChIKey of 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide?
The InChIKey is YXKWZQWGAUDTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11-8-12(2)15(13(3)9-11)10-18(14-4-5-14)7-6-16(17)19/h8-9,14H,4-7,10H2,1-3H3,(H2,17,19).
What are the key properties of 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide has a molecular weight of 276.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide is sourced from PubChem (CID 62545066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).