5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide

C21H19N5S2 — CID 90682343

IUPAC5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide
SMILESCc1ccc(-c2csc(Nc3cc(-c4ccc(C)cc4)n(C(N)=S)n3)n2)cc1
InChIInChI=1S/C21H19N5S2/c1-13-3-7-15(8-4-13)17-12-28-21(23-17)24-19-11-18(26(25-19)20(22)27)16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyMLYSDYWYDGCGFZ-UHFFFAOYSA-N
MW405.55 g/mol
LogP5.13
Rot. Bonds4

About 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide

5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide (PubChem CID 90682343) has the molecular formula C21H19N5S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide
PubChem CID90682343
Molecular FormulaC21H19N5S2
Molecular Weight405.55 g/mol
Exact Mass405.11
IUPAC Name5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide
SMILESCc1ccc(-c2csc(Nc3cc(-c4ccc(C)cc4)n(C(N)=S)n3)n2)cc1
InChIInChI=1S/C21H19N5S2/c1-13-3-7-15(8-4-13)17-12-28-21(23-17)24-19-11-18(26(25-19)20(22)27)16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H2,22,27)(H,23,24,25)
InChIKeyMLYSDYWYDGCGFZ-UHFFFAOYSA-N
XLogP5.13
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide?
The IUPAC name of 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide (CID 90682343) is 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide.
What is the SMILES notation for 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide?
The canonical SMILES for 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide is Cc1ccc(-c2csc(Nc3cc(-c4ccc(C)cc4)n(C(N)=S)n3)n2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide?
The InChIKey is MLYSDYWYDGCGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S2/c1-13-3-7-15(8-4-13)17-12-28-21(23-17)24-19-11-18(26(25-19)20(22)27)16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H2,22,27)(H,23,24,25).
What are the key properties of 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide?
5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide has a molecular weight of 405.55 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]pyrazole-1-carbothioamide is sourced from PubChem (CID 90682343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).