bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate

C22H28F2N2S — CID 9357992

IUPACbis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
SMILESCC(C)CCC[C@@H](C)/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H28F2N2S/c1-15(2)5-4-6-16(3)26-22(25)27-21(17-7-11-19(23)12-8-17)18-9-13-20(24)14-10-18/h7-16,21H,4-6H2,1-3H3,(H2,25,26)/t16-/m1/s1
InChIKeyCAQLTNLEOYEJFY-MRXNPFEDSA-N
MW390.54 g/mol
LogP6.32
Rot. Bonds8

About bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate

bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate (PubChem CID 9357992) has the molecular formula C22H28F2N2S and a molecular weight of 390.54 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
PubChem CID9357992
Molecular FormulaC22H28F2N2S
Molecular Weight390.54 g/mol
Exact Mass390.19
IUPAC Namebis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
SMILESCC(C)CCC[C@@H](C)/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H28F2N2S/c1-15(2)5-4-6-16(3)26-22(25)27-21(17-7-11-19(23)12-8-17)18-9-13-20(24)14-10-18/h7-16,21H,4-6H2,1-3H3,(H2,25,26)/t16-/m1/s1
InChIKeyCAQLTNLEOYEJFY-MRXNPFEDSA-N
XLogP6.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.54
LogP ≤ 56.32
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

(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
Pseudourea, 2-benzyl-1-cyclohexyl-3-isopropyl-2-thio-, hydrochloride
CID 203293
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

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate (CID 9357992) is bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate is CC(C)CCC[C@@H](C)/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
The InChIKey is CAQLTNLEOYEJFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28F2N2S/c1-15(2)5-4-6-16(3)26-22(25)27-21(17-7-11-19(23)12-8-17)18-9-13-20(24)14-10-18/h7-16,21H,4-6H2,1-3H3,(H2,25,26)/t16-/m1/s1.
What are the key properties of bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate?
bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate has a molecular weight of 390.54 g/mol, XLogP of 6.32, 8 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'-[(2R)-6-methylheptan-2-yl]carbamimidothioate is sourced from PubChem (CID 9357992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).