1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea

C15H18N6OS2 — CID 87937976

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea
SMILESCC(C)CNCc1csc(NC(=O)Nc2cccc3nsnc23)n1
InChIInChI=1S/C15H18N6OS2/c1-9(2)6-16-7-10-8-23-15(17-10)19-14(22)18-11-4-3-5-12-13(11)21-24-20-12/h3-5,8-9,16H,6-7H2,1-2H3,(H2,17,18,19,22)
InChIKeyORGWBBDLUIJPTK-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.54
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea

1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea (PubChem CID 87937976) has the molecular formula C15H18N6OS2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea
PubChem CID87937976
Molecular FormulaC15H18N6OS2
Molecular Weight362.48 g/mol
Exact Mass362.10
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea
SMILESCC(C)CNCc1csc(NC(=O)Nc2cccc3nsnc23)n1
InChIInChI=1S/C15H18N6OS2/c1-9(2)6-16-7-10-8-23-15(17-10)19-14(22)18-11-4-3-5-12-13(11)21-24-20-12/h3-5,8-9,16H,6-7H2,1-2H3,(H2,17,18,19,22)
InChIKeyORGWBBDLUIJPTK-UHFFFAOYSA-N
XLogP3.54
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea (CID 87937976) is 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea is CC(C)CNCc1csc(NC(=O)Nc2cccc3nsnc23)n1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea?
The InChIKey is ORGWBBDLUIJPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS2/c1-9(2)6-16-7-10-8-23-15(17-10)19-14(22)18-11-4-3-5-12-13(11)21-24-20-12/h3-5,8-9,16H,6-7H2,1-2H3,(H2,17,18,19,22).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea?
1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea has a molecular weight of 362.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87937976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).