N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide

C19H20F3N3OS — CID 18927162

IUPACN-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(Sc2ccc(C)cc2C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H20F3N3OS/c1-4-12-8-16(27-15-6-5-10(2)7-11(15)3)14(19(20,21)22)9-13(12)17(26)25-18(23)24/h5-9H,4H2,1-3H3,(H4,23,24,25,26)
InChIKeyCFLLWKVNYSULCQ-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.45
Rot. Bonds4

About N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide (PubChem CID 18927162) has the molecular formula C19H20F3N3OS and a molecular weight of 395.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
PubChem CID18927162
Molecular FormulaC19H20F3N3OS
Molecular Weight395.45 g/mol
Exact Mass395.13
IUPAC NameN-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(Sc2ccc(C)cc2C)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C19H20F3N3OS/c1-4-12-8-16(27-15-6-5-10(2)7-11(15)3)14(19(20,21)22)9-13(12)17(26)25-18(23)24/h5-9H,4H2,1-3H3,(H4,23,24,25,26)
InChIKeyCFLLWKVNYSULCQ-UHFFFAOYSA-N
XLogP4.45
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.45
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'}

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Related Compounds

N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide
CID 18927432
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927332
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 18927368
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
CID 18927146
4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 22445897
4-(2-chlorophenyl)sulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927180
2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 18925748
4-(benzenesulfonyl)-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide;4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 159287483
N-(diaminomethylidene)-2,4-di(propan-2-yl)-5-(trifluoromethyl)benzamide
CID 18925751
4-cyano-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide
CID 18925711
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631
4-but-2-enyl-N-(diaminomethylidene)-2-methyl-5-(trifluoromethyl)benzamide;4-but-2-enyl-2-methyl-5-(trifluoromethyl)benzoyl chloride
CID 160698883

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide (CID 18927162) is N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide is CCc1cc(Sc2ccc(C)cc2C)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide?
The InChIKey is CFLLWKVNYSULCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3OS/c1-4-12-8-16(27-15-6-5-10(2)7-11(15)3)14(19(20,21)22)9-13(12)17(26)25-18(23)24/h5-9H,4H2,1-3H3,(H4,23,24,25,26).
What are the key properties of N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide has a molecular weight of 395.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18927162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).