4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide

C19H19N3OS2 — CID 42585339

IUPAC4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C19H19N3OS2/c1-12-3-7-14(8-4-12)11-21-18(23)16-17(20)22(19(24)25-16)15-9-5-13(2)6-10-15/h3-10H,11,20H2,1-2H3,(H,21,23)
InChIKeyDKJTXLWVKAMUDA-UHFFFAOYSA-N
MW369.52 g/mol
LogP4.40
Rot. Bonds4

About 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 42585339) has the molecular formula C19H19N3OS2 and a molecular weight of 369.52 g/mol. Its IUPAC name is 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID42585339
Molecular FormulaC19H19N3OS2
Molecular Weight369.52 g/mol
Exact Mass369.10
IUPAC Name4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(C)cc3)c2N)cc1
InChIInChI=1S/C19H19N3OS2/c1-12-3-7-14(8-4-12)11-21-18(23)16-17(20)22(19(24)25-16)15-9-5-13(2)6-10-15/h3-10H,11,20H2,1-2H3,(H,21,23)
InChIKeyDKJTXLWVKAMUDA-UHFFFAOYSA-N
XLogP4.40
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 42585339) is 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide is Cc1ccc(CNC(=O)c2sc(=S)n(-c3ccc(C)cc3)c2N)cc1.
What is the InChIKey of 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is DKJTXLWVKAMUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS2/c1-12-3-7-14(8-4-12)11-21-18(23)16-17(20)22(19(24)25-16)15-9-5-13(2)6-10-15/h3-10H,11,20H2,1-2H3,(H,21,23).
What are the key properties of 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 369.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 42585339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).