(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate

C16H17FN2S — CID 8775696

IUPAC(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
SMILESC[C@@H](/N=C(\N)SCc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C16H17FN2S/c1-12(14-7-3-2-4-8-14)19-16(18)20-11-13-6-5-9-15(17)10-13/h2-10,12H,11H2,1H3,(H2,18,19)/t12-/m1/s1
InChIKeyZTKLXOZAMRTCKR-GFCCVEGCSA-N
MW288.39 g/mol
LogP4.13
Rot. Bonds4

About (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate

(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate (PubChem CID 8775696) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
PubChem CID8775696
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
SMILESC[C@@H](/N=C(\N)SCc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C16H17FN2S/c1-12(14-7-3-2-4-8-14)19-16(18)20-11-13-6-5-9-15(17)10-13/h2-10,12H,11H2,1H3,(H2,18,19)/t12-/m1/s1
InChIKeyZTKLXOZAMRTCKR-GFCCVEGCSA-N
XLogP4.13
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.13
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

(4R,5S)-2-[(3-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 45273183
(4S)-4-[5-[(dimethylamino)methyl]-2,4-difluorophenyl]-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 137662127
(4s)-4-(2,4-Difluorophenyl)-4-Methyl-5,6-Dihydro-4h-1,3-Thiazin-2-Amine
CID 90657111
N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512250
4-Phenyl-thiazolidin-(2E)-ylideneamine
CID 13196077
(4S)-4-methyl-4-phenyl-5,6-dihydro-1,3-thiazin-2-amine
CID 59374749
Pseudourea, 1,3-dibenzyl-2-ethyl-2-thio-, hydrobromide
CID 203314
Benzyl N-benzylcarbamimidothioate--hydrogen chloride (1/1)
CID 3056804
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
(5R)-5-(2-fluorophenyl)-5-methyl-2,9-dithia-4-azaspiro[5.5]undec-3-en-3-amine
CID 146168531
4-(4-methylphenyl)-6-phenyl-3H-1,3-thiazin-2-imine
CID 4626435

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
The IUPAC name of (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate (CID 8775696) is (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate is C[C@@H](/N=C(\N)SCc1cccc(F)c1)c1ccccc1.
What is the InChIKey of (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
The InChIKey is ZTKLXOZAMRTCKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-12(14-7-3-2-4-8-14)19-16(18)20-11-13-6-5-9-15(17)10-13/h2-10,12H,11H2,1H3,(H2,18,19)/t12-/m1/s1.
What are the key properties of (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate?
(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate has a molecular weight of 288.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).