1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

C22H17N5OS — CID 108885997

IUPAC1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)Nc4ccc5nc[nH]c5c4)cc3)sc2c1
InChIInChI=1S/C22H17N5OS/c1-13-2-8-18-20(10-13)29-21(27-18)14-3-5-15(6-4-14)25-22(28)26-16-7-9-17-19(11-16)24-12-23-17/h2-12H,1H3,(H,23,24)(H2,25,26,28)
InChIKeyAMHURXFJWKNZBE-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.79
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea

1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (PubChem CID 108885997) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
PubChem CID108885997
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
SMILESCc1ccc2nc(-c3ccc(NC(=O)Nc4ccc5nc[nH]c5c4)cc3)sc2c1
InChIInChI=1S/C22H17N5OS/c1-13-2-8-18-20(10-13)29-21(27-18)14-3-5-15(6-4-14)25-22(28)26-16-7-9-17-19(11-16)24-12-23-17/h2-12H,1H3,(H,23,24)(H2,25,26,28)
InChIKeyAMHURXFJWKNZBE-UHFFFAOYSA-N
XLogP5.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea with MolForge

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Related Compounds

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)sulfonylurea
CID 1371086
1-(2-fluorophenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108866870
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]-3-phenylpropanamide
CID 176776992
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
1-[2-(4-fluorophenyl)ethyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902175
1-(3H-benzimidazol-5-yl)-3-(5-methyl-2-pyridinyl)urea
CID 108886074

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea (CID 108885997) is 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc5nc[nH]c5c4)cc3)sc2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
The InChIKey is AMHURXFJWKNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-13-2-8-18-20(10-13)29-21(27-18)14-3-5-15(6-4-14)25-22(28)26-16-7-9-17-19(11-16)24-12-23-17/h2-12H,1H3,(H,23,24)(H2,25,26,28).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea?
1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea has a molecular weight of 399.48 g/mol, XLogP of 5.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea is sourced from PubChem (CID 108885997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).