(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate

C17H16FN3S — CID 22108486

IUPAC(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate
SMILESCc1ccc(C/N=C(\N)SCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H16FN3S/c1-12-2-4-13(5-3-12)10-21-17(20)22-11-15-7-6-14(9-19)8-16(15)18/h2-8H,10-11H2,1H3,(H2,20,21)
InChIKeyVIANRHBVEFRKMI-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.75
Rot. Bonds4

About (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate

(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate (PubChem CID 22108486) has the molecular formula C17H16FN3S and a molecular weight of 313.40 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate
PubChem CID22108486
Molecular FormulaC17H16FN3S
Molecular Weight313.40 g/mol
Exact Mass313.10
IUPAC Name(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate
SMILESCc1ccc(C/N=C(\N)SCc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H16FN3S/c1-12-2-4-13(5-3-12)10-21-17(20)22-11-15-7-6-14(9-19)8-16(15)18/h2-8H,10-11H2,1H3,(H2,20,21)
InChIKeyVIANRHBVEFRKMI-UHFFFAOYSA-N
XLogP3.75
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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-benzyl-2,4-dihydro-1H-1,3,5-triazin-6-yl)sulfanylmethyl]benzonitrile
CID 2806876
3-[3-(5-Amino-6,6-dimethyl-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]benzonitrile
CID 144457466
2-Amino-4-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-5-carbonitrile
CID 147757189
benzyl N'-benzylcarbamimidothioate
CID 3056805
bis(4-fluorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775654
bis(4-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
CID 8775655
(3-fluorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775695
(3-fluorophenyl)methyl N'-[(1R)-1-phenylethyl]carbamimidothioate
CID 8775696
bis(4-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776085
(3-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776106

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate?
The IUPAC name of (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate (CID 22108486) is (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate.
What is the SMILES notation for (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate?
The canonical SMILES for (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate is Cc1ccc(C/N=C(\N)SCc2ccc(C#N)cc2F)cc1.
What is the InChIKey of (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate?
The InChIKey is VIANRHBVEFRKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3S/c1-12-2-4-13(5-3-12)10-21-17(20)22-11-15-7-6-14(9-19)8-16(15)18/h2-8H,10-11H2,1H3,(H2,20,21).
What are the key properties of (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate?
(4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate has a molecular weight of 313.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl)methyl N'-[(4-methylphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 22108486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).