N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide

C23H19N3OS2 — CID 2282235

IUPACN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1
InChIInChI=1S/C23H19N3OS2/c1-14-7-10-16(11-8-14)21(27)26-23(28)25-19-13-17(12-9-15(19)2)22-24-18-5-3-4-6-20(18)29-22/h3-13H,1-2H3,(H2,25,26,27,28)
InChIKeyYQQCLLFBIINVOT-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.71
Rot. Bonds3

About N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 2282235) has the molecular formula C23H19N3OS2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
PubChem CID2282235
Molecular FormulaC23H19N3OS2
Molecular Weight417.56 g/mol
Exact Mass417.10
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1
InChIInChI=1S/C23H19N3OS2/c1-14-7-10-16(11-8-14)21(27)26-23(28)25-19-13-17(12-9-15(19)2)22-24-18-5-3-4-6-20(18)29-22/h3-13H,1-2H3,(H2,25,26,27,28)
InChIKeyYQQCLLFBIINVOT-UHFFFAOYSA-N
XLogP5.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide (CID 2282235) is N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is YQQCLLFBIINVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS2/c1-14-7-10-16(11-8-14)21(27)26-23(28)25-19-13-17(12-9-15(19)2)22-24-18-5-3-4-6-20(18)29-22/h3-13H,1-2H3,(H2,25,26,27,28).
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 417.56 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 2282235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).