2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide

C15H21FN2OS — CID 104792163

IUPAC2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide
SMILESCOc1cccc(CN(CC(N)=S)C2CCCC2)c1F
InChIInChI=1S/C15H21FN2OS/c1-19-13-8-4-5-11(15(13)16)9-18(10-14(17)20)12-6-2-3-7-12/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H2,17,20)
InChIKeyOUJAMBWOGWZDGO-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.87
Rot. Bonds6

About 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide

2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide (PubChem CID 104792163) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide
PubChem CID104792163
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide
SMILESCOc1cccc(CN(CC(N)=S)C2CCCC2)c1F
InChIInChI=1S/C15H21FN2OS/c1-19-13-8-4-5-11(15(13)16)9-18(10-14(17)20)12-6-2-3-7-12/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H2,17,20)
InChIKeyOUJAMBWOGWZDGO-UHFFFAOYSA-N
XLogP2.87
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.87
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-[(3-amino-2-fluorophenyl)methyl-cyclopentylamino]acetamide
CID 107347341
methyl 2-[(3-chloro-2-fluorophenyl)methyl-cyclopentylamino]acetate
CID 103887261
3-[cyclobutyl-[(2-methoxyphenyl)methyl]amino]propan-1-ol
CID 103892705
2-[[cyclopentyl(ethyl)amino]methyl]-6-methoxyphenol
CID 82977158
4-[[2-[cyclopentyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]benzamide
CID 91838731
2-[cyclopropylmethyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]acetic acid
CID 104792711
2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
CID 82919269
1-[(2-bromocyclohexyl)methyl]-2-fluoro-3-methoxybenzene
CID 104794444
3-[[cyclobutyl(3-hydroxypropyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107115730
2-[cyclopentyl-[2-(4-methoxyphenyl)ethyl]amino]ethanethioamide
CID 65446178
N-(cyclohexylmethyl)-2-[cyclopropyl-[(2-methoxyphenyl)methyl]amino]acetamide
CID 55828921
2-[[cyclopentyl(methyl)amino]methyl]-6-methoxyphenol
CID 82974737

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide?
The IUPAC name of 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide (CID 104792163) is 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide.
What is the SMILES notation for 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide?
The canonical SMILES for 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide is COc1cccc(CN(CC(N)=S)C2CCCC2)c1F.
What is the InChIKey of 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide?
The InChIKey is OUJAMBWOGWZDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-19-13-8-4-5-11(15(13)16)9-18(10-14(17)20)12-6-2-3-7-12/h4-5,8,12H,2-3,6-7,9-10H2,1H3,(H2,17,20).
What are the key properties of 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide?
2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide has a molecular weight of 296.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide is sourced from PubChem (CID 104792163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).