2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide

C18H18ClF3N2S — CID 134569674

IUPAC2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1cc(SCC(C)(F)F)c(C)cc1F)c1ccccc1Cl
InChIInChI=1S/C18H18ClF3N2S/c1-11-8-14(20)15(9-16(11)25-10-18(2,21)22)24-17(23-3)12-6-4-5-7-13(12)19/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyHALUZMQJPJWREF-UHFFFAOYSA-N
MW386.87 g/mol
LogP6.02
Rot. Bonds5

About 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide

2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide (PubChem CID 134569674) has the molecular formula C18H18ClF3N2S and a molecular weight of 386.87 g/mol. Its IUPAC name is 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide
PubChem CID134569674
Molecular FormulaC18H18ClF3N2S
Molecular Weight386.87 g/mol
Exact Mass386.08
IUPAC Name2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(/Nc1cc(SCC(C)(F)F)c(C)cc1F)c1ccccc1Cl
InChIInChI=1S/C18H18ClF3N2S/c1-11-8-14(20)15(9-16(11)25-10-18(2,21)22)24-17(23-3)12-6-4-5-7-13(12)19/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyHALUZMQJPJWREF-UHFFFAOYSA-N
XLogP6.02
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 56.02
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'}

Analyze 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide 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

ethyl N-[[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)anilino]methylsulfanyl]carbamate
CID 165389631
N-[2,4-dichloro-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,2,2-trifluoro-N'-methylethanimidamide
CID 134569678
2-amino-3-chloro-N-(2,5-difluoro-4-methylphenyl)benzamide
CID 103584339
methyl 2-[[[2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]acetyl]amino]methyl]benzoate
CID 170693447
2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
CID 134569805
1-(5-bromo-2-fluoro-4-methylphenyl)-3-(2-chlorophenyl)urea
CID 169075145
[2-chloro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-(2,2,2-trifluoroethyl)diazene
CID 91500019
N-(2-chlorophenyl)-2-(2,5-dimethylphenyl)sulfanylacetamide
CID 2616242
N-(4-chloro-2-fluorophenyl)-2-(trifluoromethylsulfanyl)benzamide
CID 47026174
N-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 175504026
phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 18615647
2-(2-chlorophenyl)sulfanyl-N-(4-fluoro-2-methylphenyl)acetamide
CID 31456340

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide (CID 134569674) is 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide is C/N=C(/Nc1cc(SCC(C)(F)F)c(C)cc1F)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide?
The InChIKey is HALUZMQJPJWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2S/c1-11-8-14(20)15(9-16(11)25-10-18(2,21)22)24-17(23-3)12-6-4-5-7-13(12)19/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide?
2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide has a molecular weight of 386.87 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(2,2-difluoropropylsulfanyl)-2-fluoro-4-methylphenyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 134569674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).