4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine

C22H23Cl2FN2S2 — CID 67660375

IUPAC4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine
SMILESCCC(Cc1ccc(F)cc1)N(CSC)c1nc(-c2ccc(Cl)cc2Cl)c(C)s1
InChIInChI=1S/C22H23Cl2FN2S2/c1-4-18(11-15-5-8-17(25)9-6-15)27(13-28-3)22-26-21(14(2)29-22)19-10-7-16(23)12-20(19)24/h5-10,12,18H,4,11,13H2,1-3H3
InChIKeyJHOQDNTZKITLSH-UHFFFAOYSA-N
MW469.48 g/mol
LogP7.71
Rot. Bonds8

About 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine

4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine (PubChem CID 67660375) has the molecular formula C22H23Cl2FN2S2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine
PubChem CID67660375
Molecular FormulaC22H23Cl2FN2S2
Molecular Weight469.48 g/mol
Exact Mass468.07
IUPAC Name4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine
SMILESCCC(Cc1ccc(F)cc1)N(CSC)c1nc(-c2ccc(Cl)cc2Cl)c(C)s1
InChIInChI=1S/C22H23Cl2FN2S2/c1-4-18(11-15-5-8-17(25)9-6-15)27(13-28-3)22-26-21(14(2)29-22)19-10-7-16(23)12-20(19)24/h5-10,12,18H,4,11,13H2,1-3H3
InChIKeyJHOQDNTZKITLSH-UHFFFAOYSA-N
XLogP7.71
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-Dichlorophenyl)-5-methyl-1,3-thiazol-2-amine
CID 5018022
1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-4-phenylpiperazine
CID 1241189
4-(2,4-dichlorophenyl)-3-hexyl-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
CID 15945174
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 132941378
4,5-bis(4-chlorophenyl)-N-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-thiazol-2-amine
CID 155545649
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]methyl]-4,5-bis(4-chlorophenyl)-1,3-thiazol-2-amine
CID 155556231
3-butyl-4-(2,4-dichlorophenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine chloride
CID 15945176
1-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)piperazine
CID 2815379
(E)-2-(2-chlorophenyl)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethenesulfonamide
CID 44337409
N-(3,5-dichlorophenyl)-N-ethyl-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 76310193
1-Butyl-3-[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]urea
CID 137655572
2-[3-(2,4-Dichlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 171342824

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine (CID 67660375) is 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine is CCC(Cc1ccc(F)cc1)N(CSC)c1nc(-c2ccc(Cl)cc2Cl)c(C)s1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine?
The InChIKey is JHOQDNTZKITLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN2S2/c1-4-18(11-15-5-8-17(25)9-6-15)27(13-28-3)22-26-21(14(2)29-22)19-10-7-16(23)12-20(19)24/h5-10,12,18H,4,11,13H2,1-3H3.
What are the key properties of 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine?
4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine has a molecular weight of 469.48 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-[1-(4-fluorophenyl)butan-2-yl]-5-methyl-N-(methylsulfanylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 67660375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).