3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide

C14H20N2OS — CID 54997340

IUPAC3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
SMILESCOc1cccc(CN(CCC(N)=S)C2CC2)c1
InChIInChI=1S/C14H20N2OS/c1-17-13-4-2-3-11(9-13)10-16(12-5-6-12)8-7-14(15)18/h2-4,9,12H,5-8,10H2,1H3,(H2,15,18)
InChIKeyAAZKMIDRRLOCKW-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.34
Rot. Bonds7

About 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide

3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide (PubChem CID 54997340) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
PubChem CID54997340
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide
SMILESCOc1cccc(CN(CCC(N)=S)C2CC2)c1
InChIInChI=1S/C14H20N2OS/c1-17-13-4-2-3-11(9-13)10-16(12-5-6-12)8-7-14(15)18/h2-4,9,12H,5-8,10H2,1H3,(H2,15,18)
InChIKeyAAZKMIDRRLOCKW-UHFFFAOYSA-N
XLogP2.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[(3-methoxyphenyl)methyl]cyclohexanamine
CID 63386912
N'-cyclohexyl-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 43137618
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
3-[(5-bromo-2-methoxyphenyl)methyl-cyclopropylamino]propanethioamide
CID 54997344
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
1-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-2-methylbut-3-en-2-ol
CID 42837648
4-[(3-methoxyphenyl)methyl-(2-pyrazol-1-ylethyl)amino]cyclohexan-1-ol
CID 110929706
3-[cyclopropyl-[(2,6-dichlorophenyl)methyl]amino]propanethioamide
CID 54997488
3-[cyclopropyl-[(6-methyl-2-pyridinyl)methyl]amino]propanethioamide
CID 79266921
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831
4-[(3-methoxyphenyl)methyl-[(1-methylpyrazol-4-yl)methyl]amino]cyclohexan-1-ol
CID 110929708
3-[cyclopropyl-[(2,4,6-trimethylphenyl)methyl]amino]propanethioamide
CID 62545066

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide (CID 54997340) is 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide is COc1cccc(CN(CCC(N)=S)C2CC2)c1.
What is the InChIKey of 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide?
The InChIKey is AAZKMIDRRLOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-17-13-4-2-3-11(9-13)10-16(12-5-6-12)8-7-14(15)18/h2-4,9,12H,5-8,10H2,1H3,(H2,15,18).
What are the key properties of 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide?
3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide has a molecular weight of 264.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]propanethioamide is sourced from PubChem (CID 54997340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).