1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea

C15H14N4OS — CID 29277539

IUPAC1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc(N)c3)sc2c1
InChIInChI=1S/C15H14N4OS/c1-9-5-6-12-13(7-9)21-15(18-12)19-14(20)17-11-4-2-3-10(16)8-11/h2-8H,16H2,1H3,(H2,17,18,19,20)
InChIKeyXVVLHIAEZYKJGY-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.83
Rot. Bonds2

About 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea

1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 29277539) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID29277539
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc(N)c3)sc2c1
InChIInChI=1S/C15H14N4OS/c1-9-5-6-12-13(7-9)21-15(18-12)19-14(20)17-11-4-2-3-10(16)8-11/h2-8H,16H2,1H3,(H2,17,18,19,20)
InChIKeyXVVLHIAEZYKJGY-UHFFFAOYSA-N
XLogP3.83
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 153362558
[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate
CID 21413329
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
4-amino-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 62151806
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
N-[6-[(2,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]acetamide
CID 46325788
1-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)urea
CID 4525019

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea (CID 29277539) is 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea is Cc1ccc2nc(NC(=O)Nc3cccc(N)c3)sc2c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is XVVLHIAEZYKJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-9-5-6-12-13(7-9)21-15(18-12)19-14(20)17-11-4-2-3-10(16)8-11/h2-8H,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 298.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 29277539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).