ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate

C18H25FN2O2S — CID 4184898

IUPACethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C18H25FN2O2S/c1-2-23-17(22)12-20-18(24)21(15-9-4-3-5-10-15)13-14-8-6-7-11-16(14)19/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,20,24)
InChIKeyPIVFVYHJMFUBPM-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.40
Rot. Bonds6

About ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate

ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate (PubChem CID 4184898) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
PubChem CID4184898
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Nameethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate
SMILESCCOC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1
InChIInChI=1S/C18H25FN2O2S/c1-2-23-17(22)12-20-18(24)21(15-9-4-3-5-10-15)13-14-8-6-7-11-16(14)19/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,20,24)
InChIKeyPIVFVYHJMFUBPM-UHFFFAOYSA-N
XLogP3.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.40
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-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 92695641
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17132989
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915296
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(methylcarbamoylamino)acetamide
CID 75402782
1-cyclopropyl-1-[(2-fluorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 8017324
N-cyclopropyl-N-[(2-fluorophenyl)methyl]butanamide
CID 60666172
ethyl 2-[2-(2-fluorophenyl)ethylcarbamoylamino]acetate
CID 43385174
3-(4-butoxyphenyl)-1-cyclohexyl-1-[(2-fluorophenyl)methyl]urea
CID 17383973
2-amino-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide;hydrochloride
CID 119272337
N-cyclopropyl-2-ethoxy-N-[(2-fluorophenyl)methyl]benzamide
CID 55391046
N-[2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-2-oxoethyl]-4-ethoxybenzamide
CID 31443397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
The IUPAC name of ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate (CID 4184898) is ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
The canonical SMILES for ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate is CCOC(=O)CNC(=S)N(Cc1ccccc1F)C1CCCCC1.
What is the InChIKey of ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
The InChIKey is PIVFVYHJMFUBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-2-23-17(22)12-20-18(24)21(15-9-4-3-5-10-15)13-14-8-6-7-11-16(14)19/h6-8,11,15H,2-5,9-10,12-13H2,1H3,(H,20,24).
What are the key properties of ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate?
ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate has a molecular weight of 352.48 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[cyclohexyl-[(2-fluorophenyl)methyl]carbamothioyl]amino]acetate is sourced from PubChem (CID 4184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).