1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea

C22H18N4OS2 — CID 119081266

IUPAC1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N4OS2/c1-14-6-2-3-7-17(14)24-22(28)26-25-20(27)15-10-12-16(13-11-15)21-23-18-8-4-5-9-19(18)29-21/h2-13H,1H3,(H,25,27)(H2,24,26,28)
InChIKeyPIBNVODHNJQNJH-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.90
Rot. Bonds3

About 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea

1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea (PubChem CID 119081266) has the molecular formula C22H18N4OS2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea
PubChem CID119081266
Molecular FormulaC22H18N4OS2
Molecular Weight418.55 g/mol
Exact Mass418.09
IUPAC Name1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H18N4OS2/c1-14-6-2-3-7-17(14)24-22(28)26-25-20(27)15-10-12-16(13-11-15)21-23-18-8-4-5-9-19(18)29-21/h2-13H,1H3,(H,25,27)(H2,24,26,28)
InChIKeyPIBNVODHNJQNJH-UHFFFAOYSA-N
XLogP4.90
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea 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 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea (CID 119081266) is 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea?
The InChIKey is PIBNVODHNJQNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS2/c1-14-6-2-3-7-17(14)24-22(28)26-25-20(27)15-10-12-16(13-11-15)21-23-18-8-4-5-9-19(18)29-21/h2-13H,1H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea?
1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea has a molecular weight of 418.55 g/mol, XLogP of 4.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzothiazol-2-yl)benzoyl]amino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 119081266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).