4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide

C14H11ClF2N2S — CID 114790509

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H11ClF2N2S/c15-10-3-1-8(2-4-10)7-20-13-11(16)5-9(14(18)19)6-12(13)17/h1-6H,7H2,(H3,18,19)
InChIKeyWCCIAINJAFYSFG-UHFFFAOYSA-N
MW312.77 g/mol
LogP4.19
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide

4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide (PubChem CID 114790509) has the molecular formula C14H11ClF2N2S and a molecular weight of 312.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
PubChem CID114790509
Molecular FormulaC14H11ClF2N2S
Molecular Weight312.77 g/mol
Exact Mass312.03
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C14H11ClF2N2S/c15-10-3-1-8(2-4-10)7-20-13-11(16)5-9(14(18)19)6-12(13)17/h1-6H,7H2,(H3,18,19)
InChIKeyWCCIAINJAFYSFG-UHFFFAOYSA-N
XLogP4.19
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide 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

4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
CID 114790147
3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790503
5-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790495
3,5-difluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 81293387
4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide
CID 81286329
4-(4-chlorophenoxy)-3,5-difluorobenzenecarboximidamide
CID 81293743
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81294523
1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine
CID 114792404
2-bromo-6-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114884449
4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 43345183
4-[(4-chlorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791862
4-[(3-chloro-4-fluorophenyl)methoxy]benzenecarboximidamide
CID 103038182

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide (CID 114790509) is 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide?
The InChIKey is WCCIAINJAFYSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2S/c15-10-3-1-8(2-4-10)7-20-13-11(16)5-9(14(18)19)6-12(13)17/h1-6H,7H2,(H3,18,19).
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide?
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide has a molecular weight of 312.77 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 114790509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).