3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea

C13H18N4OS — CID 1072934

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(C)C)C(=O)NC1=CC2=NSN=C2C=C1
InChIInChI=1S/C13H18N4OS/c1-8(2)17(9(3)4)13(18)14-10-5-6-11-12(7-10)16-19-15-11/h5-9H,1-4H3,(H,14,18)
InChIKeyKGGMLLZHZZVHJN-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.60
Rot. Bonds3

About 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea

3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea (PubChem CID 1072934) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea
PubChem CID1072934
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea
SMILESCC(C)N(C(C)C)C(=O)NC1=CC2=NSN=C2C=C1
InChIInChI=1S/C13H18N4OS/c1-8(2)17(9(3)4)13(18)14-10-5-6-11-12(7-10)16-19-15-11/h5-9H,1-4H3,(H,14,18)
InChIKeyKGGMLLZHZZVHJN-UHFFFAOYSA-N
XLogP2.60
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity316

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea (CID 1072934) is 3-(2,1,3-benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea is CC(C)N(C(C)C)C(=O)NC1=CC2=NSN=C2C=C1.
What is the InChIKey of 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea?
The InChIKey is KGGMLLZHZZVHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-8(2)17(9(3)4)13(18)14-10-5-6-11-12(7-10)16-19-15-11/h5-9H,1-4H3,(H,14,18).
What are the key properties of 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea?
3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea has a molecular weight of 278.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-Benzothiadiazol-5-yl)-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 1072934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).