1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea

C13H20N4O4S — CID 2312811

IUPAC1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O
InChIInChI=1S/C13H20N4O4S/c1-4-5-8-17(22(3,20)21)13(19)16-12(18)15-11-7-6-10(2)9-14-11/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16,18,19)
InChIKeyHVRWQAXGDBYCRN-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.69
Rot. Bonds5

About 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea

1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea (PubChem CID 2312811) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea
PubChem CID2312811
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O
InChIInChI=1S/C13H20N4O4S/c1-4-5-8-17(22(3,20)21)13(19)16-12(18)15-11-7-6-10(2)9-14-11/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16,18,19)
InChIKeyHVRWQAXGDBYCRN-UHFFFAOYSA-N
XLogP1.69
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea 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-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea?
The IUPAC name of 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea (CID 2312811) is 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea.
What is the SMILES notation for 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea?
The canonical SMILES for 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea is CCCCN(C(=O)NC(=O)Nc1ccc(C)cn1)S(C)(=O)=O.
What is the InChIKey of 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea?
The InChIKey is HVRWQAXGDBYCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-4-5-8-17(22(3,20)21)13(19)16-12(18)15-11-7-6-10(2)9-14-11/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16,18,19).
What are the key properties of 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea?
1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea has a molecular weight of 328.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-methyl-2-pyridinyl)carbamoyl]-1-methylsulfonylurea is sourced from PubChem (CID 2312811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).