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

C18H18F3N3OS — CID 18927432

IUPACN-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(Sc2ccc(C)cc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H18F3N3OS/c1-3-11-8-15(26-12-6-4-10(2)5-7-12)14(18(19,20)21)9-13(11)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25)
InChIKeyWKZUUYHFCKRABV-UHFFFAOYSA-N
MW381.42 g/mol
LogP4.14
Rot. Bonds4

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

N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide (PubChem CID 18927432) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide
PubChem CID18927432
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide
SMILESCCc1cc(Sc2ccc(C)cc2)c(C(F)(F)F)cc1C(=O)N=C(N)N
InChIInChI=1S/C18H18F3N3OS/c1-3-11-8-15(26-12-6-4-10(2)5-7-12)14(18(19,20)21)9-13(11)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25)
InChIKeyWKZUUYHFCKRABV-UHFFFAOYSA-N
XLogP4.14
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide (CID 18927432) is N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide is CCc1cc(Sc2ccc(C)cc2)c(C(F)(F)F)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide?
The InChIKey is WKZUUYHFCKRABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c1-3-11-8-15(26-12-6-4-10(2)5-7-12)14(18(19,20)21)9-13(11)16(25)24-17(22)23/h4-9H,3H2,1-2H3,(H4,22,23,24,25).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide has a molecular weight of 381.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-(4-methylphenyl)sulfanyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18927432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).