N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine

C26H23F3N4OS — CID 143309707

IUPACN-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine
SMILESCc1ccc(SNc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H23F3N4OS/c1-18-3-13-23(14-4-18)35-32-25-24(30-15-16-31-25)20-7-5-19(6-8-20)17-33(2)21-9-11-22(12-10-21)34-26(27,28)29/h3-16H,17H2,1-2H3,(H,31,32)
InChIKeyRUXQOHPSBICUPL-UHFFFAOYSA-N
MW496.56 g/mol
LogP7.11
Rot. Bonds8

About N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine

N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine (PubChem CID 143309707) has the molecular formula C26H23F3N4OS and a molecular weight of 496.56 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine
PubChem CID143309707
Molecular FormulaC26H23F3N4OS
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC NameN-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine
SMILESCc1ccc(SNc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H23F3N4OS/c1-18-3-13-23(14-4-18)35-32-25-24(30-15-16-31-25)20-7-5-19(6-8-20)17-33(2)21-9-11-22(12-10-21)34-26(27,28)29/h3-16H,17H2,1-2H3,(H,31,32)
InChIKeyRUXQOHPSBICUPL-UHFFFAOYSA-N
XLogP7.11
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-1-ium-2-yl]amino]sulfanylbenzonitrile
CID 147031547
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
6-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]pyridazine-3-carbonitrile
CID 133433734
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
(2,2,2-trifluoroacetyl) 5-[[N-methyl-4-[4-(trifluoromethoxy)phenyl]anilino]methyl]-2H-triazole-4-carboxylate
CID 155250510
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
6-(4-methylphenyl)sulfanyl-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 19149943
N-methyl-N-(2-phenylethyl)-4-(trifluoromethoxy)aniline
CID 91523939
N-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 37491918
4-cyano-N-[(E)-1,2-diamino-2-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]ethenyl]benzenesulfonamide
CID 162603854
2-amino-N-methyl-2-(4-methylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 120667234
5-(4-methylphenyl)-N-propan-2-yl-2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-amine
CID 167211731

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine?
The IUPAC name of N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine (CID 143309707) is N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine.
What is the SMILES notation for N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine?
The canonical SMILES for N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine is Cc1ccc(SNc2nccnc2-c2ccc(CN(C)c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine?
The InChIKey is RUXQOHPSBICUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4OS/c1-18-3-13-23(14-4-18)35-32-25-24(30-15-16-31-25)20-7-5-19(6-8-20)17-33(2)21-9-11-22(12-10-21)34-26(27,28)29/h3-16H,17H2,1-2H3,(H,31,32).
What are the key properties of N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine?
N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine has a molecular weight of 496.56 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfanyl-3-[4-[[N-methyl-4-(trifluoromethoxy)anilino]methyl]phenyl]pyrazin-2-amine is sourced from PubChem (CID 143309707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).