1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea

C22H19N3S2 — CID 19687094

IUPAC1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccc2nc(-c3ccc(NC(=S)Nc4ccccc4C)cc3)sc2c1
InChIInChI=1S/C22H19N3S2/c1-14-7-12-19-20(13-14)27-21(24-19)16-8-10-17(11-9-16)23-22(26)25-18-6-4-3-5-15(18)2/h3-13H,1-2H3,(H2,23,25,26)
InChIKeyUZIZZMMTUVAXTG-UHFFFAOYSA-N
MW389.55 g/mol
LogP6.39
Rot. Bonds3

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea (PubChem CID 19687094) has the molecular formula C22H19N3S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
PubChem CID19687094
Molecular FormulaC22H19N3S2
Molecular Weight389.55 g/mol
Exact Mass389.10
IUPAC Name1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
SMILESCc1ccc2nc(-c3ccc(NC(=S)Nc4ccccc4C)cc3)sc2c1
InChIInChI=1S/C22H19N3S2/c1-14-7-12-19-20(13-14)27-21(24-19)16-8-10-17(11-9-16)23-22(26)25-18-6-4-3-5-15(18)2/h3-13H,1-2H3,(H2,23,25,26)
InChIKeyUZIZZMMTUVAXTG-UHFFFAOYSA-N
XLogP6.39
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 5165237
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4206170
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[(2-methylphenyl)methyl]urea
CID 108897255
3-bromo-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279287
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 46381150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea (CID 19687094) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea is Cc1ccc2nc(-c3ccc(NC(=S)Nc4ccccc4C)cc3)sc2c1.
What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea?
The InChIKey is UZIZZMMTUVAXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S2/c1-14-7-12-19-20(13-14)27-21(24-19)16-8-10-17(11-9-16)23-22(26)25-18-6-4-3-5-15(18)2/h3-13H,1-2H3,(H2,23,25,26).
What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea?
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea has a molecular weight of 389.55 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 19687094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).