(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate

C23H21FN4O2S — CID 135706609

IUPAC(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate
SMILESCOc1ccc(C=N/N=C(/NC(=O)Nc2ccccc2)SCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN4O2S/c1-30-21-13-9-17(10-14-21)15-25-28-23(31-16-18-7-11-19(24)12-8-18)27-22(29)26-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H2,26,27,28,29)
InChIKeyHRPIWMDRJKDSQV-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.28
Rot. Bonds6

About (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate

(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate (PubChem CID 135706609) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate
PubChem CID135706609
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC Name(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate
SMILESCOc1ccc(C=N/N=C(/NC(=O)Nc2ccccc2)SCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H21FN4O2S/c1-30-21-13-9-17(10-14-21)15-25-28-23(31-16-18-7-11-19(24)12-8-18)27-22(29)26-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H2,26,27,28,29)
InChIKeyHRPIWMDRJKDSQV-UHFFFAOYSA-N
XLogP5.28
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 91970358
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
2-[(4-methoxyphenyl)methylideneamino]-N-phenylacetamide
CID 70606724
1-(benzylideneamino)-3-(4-methoxyphenyl)urea
CID 154302769
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
N-(4-fluorophenyl)-2-[4-[(Z)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]acetamide
CID 6091071
4-[(2-fluorophenyl)carbamoylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 45050282
(2Z,5R)-3-benzyl-5-[(4-fluorophenyl)methyl]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 40972053
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-phenylurea
CID 968636
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619
benzyl N'-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]-N-(4-fluorophenyl)carbamimidothioate
CID 118576920
1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 89220059

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate?
The IUPAC name of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate (CID 135706609) is (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate.
What is the SMILES notation for (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate?
The canonical SMILES for (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate is COc1ccc(C=N/N=C(/NC(=O)Nc2ccccc2)SCc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate?
The InChIKey is HRPIWMDRJKDSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c1-30-21-13-9-17(10-14-21)15-25-28-23(31-16-18-7-11-19(24)12-8-18)27-22(29)26-20-5-3-2-4-6-20/h2-15H,16H2,1H3,(H2,26,27,28,29).
What are the key properties of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate?
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate has a molecular weight of 436.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 135706609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).