1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea

C18H24N6OS — CID 122571911

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea
SMILESCc1nn(C(C)C)c(C)c1CNC(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C18H24N6OS/c1-11(2)24-13(4)15(12(3)20-24)9-19-18(25)23(5)10-14-6-7-16-17(8-14)22-26-21-16/h6-8,11H,9-10H2,1-5H3,(H,19,25)
InChIKeyHGPKUGJBXGTYHO-UHFFFAOYSA-N
MW372.50 g/mol
LogP3.43
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea (PubChem CID 122571911) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea
PubChem CID122571911
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea
SMILESCc1nn(C(C)C)c(C)c1CNC(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C18H24N6OS/c1-11(2)24-13(4)15(12(3)20-24)9-19-18(25)23(5)10-14-6-7-16-17(8-14)22-26-21-16/h6-8,11H,9-10H2,1-5H3,(H,19,25)
InChIKeyHGPKUGJBXGTYHO-UHFFFAOYSA-N
XLogP3.43
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea 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-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea (CID 122571911) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea is Cc1nn(C(C)C)c(C)c1CNC(=O)N(C)Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea?
The InChIKey is HGPKUGJBXGTYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-11(2)24-13(4)15(12(3)20-24)9-19-18(25)23(5)10-14-6-7-16-17(8-14)22-26-21-16/h6-8,11H,9-10H2,1-5H3,(H,19,25).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea has a molecular weight of 372.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 122571911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).