1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea

C9H14N4O3S — CID 18716932

IUPAC1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea
SMILESCNC(=O)NNc1ncc(S(C)(=O)=O)cc1C
InChIInChI=1S/C9H14N4O3S/c1-6-4-7(17(3,15)16)5-11-8(6)12-13-9(14)10-2/h4-5H,1-3H3,(H,11,12)(H2,10,13,14)
InChIKeyIICXGYDRVHVSEV-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.05
Rot. Bonds3

About 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea

1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea (PubChem CID 18716932) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea.

Molecular Properties

Compound Name1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea
PubChem CID18716932
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea
SMILESCNC(=O)NNc1ncc(S(C)(=O)=O)cc1C
InChIInChI=1S/C9H14N4O3S/c1-6-4-7(17(3,15)16)5-11-8(6)12-13-9(14)10-2/h4-5H,1-3H3,(H,11,12)(H2,10,13,14)
InChIKeyIICXGYDRVHVSEV-UHFFFAOYSA-N
XLogP0.05
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea?
The IUPAC name of 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea (CID 18716932) is 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea.
What is the SMILES notation for 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea?
The canonical SMILES for 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea is CNC(=O)NNc1ncc(S(C)(=O)=O)cc1C.
What is the InChIKey of 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea?
The InChIKey is IICXGYDRVHVSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-6-4-7(17(3,15)16)5-11-8(6)12-13-9(14)10-2/h4-5H,1-3H3,(H,11,12)(H2,10,13,14).
What are the key properties of 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea?
1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea has a molecular weight of 258.30 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methyl-5-methylsulfonyl-2-pyridinyl)amino]urea is sourced from PubChem (CID 18716932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).