2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide

C14H18F2N2S — CID 82919269

IUPAC2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
SMILESNC(=S)CN(Cc1ccc(F)c(F)c1)C1CCCC1
InChIInChI=1S/C14H18F2N2S/c15-12-6-5-10(7-13(12)16)8-18(9-14(17)19)11-3-1-2-4-11/h5-7,11H,1-4,8-9H2,(H2,17,19)
InChIKeyHTIIRGLLEPOYKE-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.00
Rot. Bonds5

About 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide

2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide (PubChem CID 82919269) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide.

Molecular Properties

Compound Name2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
PubChem CID82919269
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide
SMILESNC(=S)CN(Cc1ccc(F)c(F)c1)C1CCCC1
InChIInChI=1S/C14H18F2N2S/c15-12-6-5-10(7-13(12)16)8-18(9-14(17)19)11-3-1-2-4-11/h5-7,11H,1-4,8-9H2,(H2,17,19)
InChIKeyHTIIRGLLEPOYKE-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.00
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

5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
2-[(4-chloro-3-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 65058356
3-[(3-bromo-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 54997392
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
4-N-[(3,4-difluorophenyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79116008
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
2-[[3-(aminomethyl)-4-fluorophenyl]methyl-cyclopentylamino]ethanol
CID 107878292
2-[cyclopentyl-[(2-fluoro-3-methoxyphenyl)methyl]amino]ethanethioamide
CID 104792163
5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
N-[[3-(aminomethyl)-4-fluorophenyl]methyl]-N-ethylcyclohexanamine
CID 107878018
2-[cyclopentyl-[(4-hydroxyphenyl)methyl]amino]acetamide
CID 82973746
2-[cyclopentyl-[(2,5-difluorophenyl)methyl]amino]-N'-hydroxyethanimidamide
CID 78995782

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide?
The IUPAC name of 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide (CID 82919269) is 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide.
What is the SMILES notation for 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide?
The canonical SMILES for 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide is NC(=S)CN(Cc1ccc(F)c(F)c1)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide?
The InChIKey is HTIIRGLLEPOYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S/c15-12-6-5-10(7-13(12)16)8-18(9-14(17)19)11-3-1-2-4-11/h5-7,11H,1-4,8-9H2,(H2,17,19).
What are the key properties of 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide?
2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide has a molecular weight of 284.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[(3,4-difluorophenyl)methyl]amino]ethanethioamide is sourced from PubChem (CID 82919269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).