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

C16H16FN3OS — CID 91970358

IUPAC(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=N/N=C(\N)SCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FN3OS/c1-21-15-8-4-12(5-9-15)10-19-20-16(18)22-11-13-2-6-14(17)7-3-13/h2-10H,11H2,1H3,(H2,18,20)
InChIKeyXWPJVDRXXYMZCM-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.42
Rot. Bonds5

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

(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 91970358) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID91970358
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1ccc(C=N/N=C(\N)SCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FN3OS/c1-21-15-8-4-12(5-9-15)10-19-20-16(18)22-11-13-2-6-14(17)7-3-13/h2-10H,11H2,1H3,(H2,18,20)
InChIKeyXWPJVDRXXYMZCM-UHFFFAOYSA-N
XLogP3.42
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]-N-(phenylcarbamoyl)carbamimidothioate
CID 135706609
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611640
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate
CID 43811289
ethyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168612365
benzyl N'-[(4-cyclopentyloxyphenyl)methylideneamino]carbamimidothioate
CID 168612077
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate (CID 91970358) is (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate is COc1ccc(C=N/N=C(\N)SCc2ccc(F)cc2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is XWPJVDRXXYMZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-21-15-8-4-12(5-9-15)10-19-20-16(18)22-11-13-2-6-14(17)7-3-13/h2-10H,11H2,1H3,(H2,18,20).
What are the key properties of (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate?
(4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 317.39 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N'-[(4-methoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 91970358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).