1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

C15H15Cl2N3S2 — CID 19676543

About 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 19676543) has the molecular formula C15H15Cl2N3S2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
• PubChem CID: 19676543
• Molecular Formula: C15H15Cl2N3S2
• Molecular Weight: 372.35 g/mol
• Exact Mass: 371.01
• IUPAC Name: 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
• SMILES: CC1CCc2nc(NC(=S)Nc3ccc(Cl)cc3Cl)sc2C1
• InChI: InChI=1S/C15H15Cl2N3S2/c1-8-2-4-12-13(6-8)22-15(19-12)20-14(21)18-11-5-3-9(16)7-10(11)17/h3,5,7-8H,2,4,6H2,1H3,(H2,18,19,20,21)
• InChIKey: BRSNMXREAGZAHB-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.35
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 19676543) is 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is CC1CCc2nc(NC(=S)Nc3ccc(Cl)cc3Cl)sc2C1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?

The InChIKey is BRSNMXREAGZAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S2/c1-8-2-4-12-13(6-8)22-15(19-12)20-14(21)18-11-5-3-9(16)7-10(11)17/h3,5,7-8H,2,4,6H2,1H3,(H2,18,19,20,21).

What are the key properties of 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?

1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 372.35 g/mol, XLogP of 5.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 19676543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).