1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea

C15H15N5OS — CID 753189

IUPAC1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H15N5OS/c1-20(2)12-6-3-10(4-7-12)16-15(21)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,1-2H3,(H2,16,17,21)
InChIKeyOSWPVYKQJWUTES-UHFFFAOYSA-N
MW313.39 g/mol
LogP3.40
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea

1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea (PubChem CID 753189) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea
PubChem CID753189
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC Name1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIInChI=1S/C15H15N5OS/c1-20(2)12-6-3-10(4-7-12)16-15(21)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,1-2H3,(H2,16,17,21)
InChIKeyOSWPVYKQJWUTES-UHFFFAOYSA-N
XLogP3.40
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)urea
CID 5096263
1-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 100973286
1-[4-(dimethylamino)phenyl]-3-ethenylurea
CID 108909228
1-[4-(diethylamino)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 23366297
1-[3-(dimethylamino)phenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885626
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
1-[4-(dimethylamino)phenyl]-3-(1,2-oxazol-5-yl)urea
CID 108814115
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
N-(2,1,3-benzothiadiazol-5-yl)hydroxylamine
CID 136951415
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyphenyl)urea
CID 71414128
N-(2,1,3-benzothiadiazol-5-yl)-4-methylthiadiazole-5-carboxamide
CID 20897506

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea (CID 753189) is 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is OSWPVYKQJWUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-20(2)12-6-3-10(4-7-12)16-15(21)17-11-5-8-13-14(9-11)19-22-18-13/h3-9H,1-2H3,(H2,16,17,21).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea?
1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 313.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 753189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).