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

C17H15BrF3N3OS — CID 18927332

IUPAC4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(Sc2ccc(Br)cc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H15BrF3N3OS/c1-2-9-7-14(26-11-5-3-10(18)4-6-11)13(17(19,20)21)8-12(9)15(25)24-16(22)23/h3-8H,2H2,1H3,(H4,22,23,24,25)
InChIKeyMDGYSFFRJRWMAN-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.60
Rot. Bonds4

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

4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide (PubChem CID 18927332) has the molecular formula C17H15BrF3N3OS and a molecular weight of 446.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
PubChem CID18927332
Molecular FormulaC17H15BrF3N3OS
Molecular Weight446.29 g/mol
Exact Mass445.01
IUPAC Name4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(Sc2ccc(Br)cc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H15BrF3N3OS/c1-2-9-7-14(26-11-5-3-10(18)4-6-11)13(17(19,20)21)8-12(9)15(25)24-16(22)23/h3-8H,2H2,1H3,(H4,22,23,24,25)
InChIKeyMDGYSFFRJRWMAN-UHFFFAOYSA-N
XLogP4.60
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.60
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
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-ethyl-5-(trifluoromethyl)benzamide
CID 18927162
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927369
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 18927368
4-butan-2-ylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide
CID 22445897
ethyl 4-(4-bromophenyl)sulfanyl-3-(trifluoromethyl)benzoate
CID 91877580
4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877716
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
N-(diaminomethylidene)-2-propyl-5-(trifluoromethyl)benzamide
CID 18925631

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide (CID 18927332) is 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide is CCc1cc(Sc2ccc(Br)cc2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
The InChIKey is MDGYSFFRJRWMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N3OS/c1-2-9-7-14(26-11-5-3-10(18)4-6-11)13(17(19,20)21)8-12(9)15(25)24-16(22)23/h3-8H,2H2,1H3,(H4,22,23,24,25).
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide?
4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide has a molecular weight of 446.29 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-(diaminomethylidene)-2-ethyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18927332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).