1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea

C15H18N6OS — CID 72867569

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3nsnc23)[nH]n1
InChIInChI=1S/C15H18N6OS/c1-15(2,3)12-7-9(18-19-12)8-16-14(22)17-10-5-4-6-11-13(10)21-23-20-11/h4-7H,8H2,1-3H3,(H,18,19)(H2,16,17,22)
InChIKeyLGNSVRCAVPWALJ-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.03
Rot. Bonds3

About 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea

1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea (PubChem CID 72867569) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea
PubChem CID72867569
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3nsnc23)[nH]n1
InChIInChI=1S/C15H18N6OS/c1-15(2,3)12-7-9(18-19-12)8-16-14(22)17-10-5-4-6-11-13(10)21-23-20-11/h4-7H,8H2,1-3H3,(H,18,19)(H2,16,17,22)
InChIKeyLGNSVRCAVPWALJ-UHFFFAOYSA-N
XLogP3.03
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea 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-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea (CID 72867569) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc3nsnc23)[nH]n1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea?
The InChIKey is LGNSVRCAVPWALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-15(2,3)12-7-9(18-19-12)8-16-14(22)17-10-5-4-6-11-13(10)21-23-20-11/h4-7H,8H2,1-3H3,(H,18,19)(H2,16,17,22).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea?
1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea has a molecular weight of 330.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]urea is sourced from PubChem (CID 72867569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).