2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide

C15H22N2OS — CID 65496384

IUPAC2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide
SMILESCOc1ccc(CN(C)CC2(CC(N)=S)CC2)cc1
InChIInChI=1S/C15H22N2OS/c1-17(11-15(7-8-15)9-14(16)19)10-12-3-5-13(18-2)6-4-12/h3-6H,7-11H2,1-2H3,(H2,16,19)
InChIKeyBPPITAMBNJFSFH-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.58
Rot. Bonds7

About 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide

2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide (PubChem CID 65496384) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide
PubChem CID65496384
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide
SMILESCOc1ccc(CN(C)CC2(CC(N)=S)CC2)cc1
InChIInChI=1S/C15H22N2OS/c1-17(11-15(7-8-15)9-14(16)19)10-12-3-5-13(18-2)6-4-12/h3-6H,7-11H2,1-2H3,(H2,16,19)
InChIKeyBPPITAMBNJFSFH-UHFFFAOYSA-N
XLogP2.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.58
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

2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanamine
CID 65481122
[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopentyl]methanol
CID 62267034
N'-hydroxy-2-[1-[[(3-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanimidamide
CID 77071578
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-amine
CID 115295391
4-[(4-methoxyphenyl)methyl-methylamino]butanethioamide
CID 61420617
N-[[3-(aminomethyl)oxan-3-yl]methyl]-1-(4-methoxyphenyl)-N-methylmethanamine
CID 63739803
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
[1-[[(4-ethoxyphenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243547
2-[1-[[(4-fluorophenyl)methyl-methylamino]methyl]cyclopropyl]ethanimidamide
CID 65495003
(3S)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 95804626
1-(4-methoxyphenyl)-N-methyl-N-[(3-propylpiperidin-3-yl)methyl]methanamine
CID 63132884
2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide
CID 79381058

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide (CID 65496384) is 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide is COc1ccc(CN(C)CC2(CC(N)=S)CC2)cc1.
What is the InChIKey of 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide?
The InChIKey is BPPITAMBNJFSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-17(11-15(7-8-15)9-14(16)19)10-12-3-5-13(18-2)6-4-12/h3-6H,7-11H2,1-2H3,(H2,16,19).
What are the key properties of 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide?
2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide has a molecular weight of 278.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(4-methoxyphenyl)methyl-methylamino]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65496384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).