bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate

C19H20F2N2S — CID 8775134

IUPACbis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate
SMILESN/C(=N\C1CCCC1)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20F2N2S/c20-15-9-5-13(6-10-15)18(14-7-11-16(21)12-8-14)24-19(22)23-17-3-1-2-4-17/h5-12,17-18H,1-4H2,(H2,22,23)
InChIKeyZHNUWABVLIYNIE-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.04
Rot. Bonds4

About bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate

bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate (PubChem CID 8775134) has the molecular formula C19H20F2N2S and a molecular weight of 346.45 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate
PubChem CID8775134
Molecular FormulaC19H20F2N2S
Molecular Weight346.45 g/mol
Exact Mass346.13
IUPAC Namebis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate
SMILESN/C(=N\C1CCCC1)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20F2N2S/c20-15-9-5-13(6-10-15)18(14-7-11-16(21)12-8-14)24-19(22)23-17-3-1-2-4-17/h5-12,17-18H,1-4H2,(H2,22,23)
InChIKeyZHNUWABVLIYNIE-UHFFFAOYSA-N
XLogP5.04
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Fluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 11185215
4-(3,4-Difluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 129874407
methyl N-[bis(4-fluorophenyl)methyl]imidothiocarbamate
CID 6341940
methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
CID 19861111
methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
CID 19861131
4-[[3-(Trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 54102121
4-(4-Fluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 69441997
(4R)-5-(3-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70299695
(4R)-5-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70299762
(4R)-5-(2-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70301613
4-[4-(Trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 70858329
4-(4-Fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70876495

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate (CID 8775134) is bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate is N/C(=N\C1CCCC1)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate?
The InChIKey is ZHNUWABVLIYNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2S/c20-15-9-5-13(6-10-15)18(14-7-11-16(21)12-8-14)24-19(22)23-17-3-1-2-4-17/h5-12,17-18H,1-4H2,(H2,22,23).
What are the key properties of bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate?
bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate has a molecular weight of 346.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl N'-cyclopentylcarbamimidothioate is sourced from PubChem (CID 8775134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).