1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea

C9H15N5O2S — CID 88760033

IUPAC1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCN(C)c1ccc(=O)[nH]n1
InChIInChI=1S/C9H15N5O2S/c1-10-9(16)13-17-6-5-14(2)7-3-4-8(15)12-11-7/h3-4H,5-6H2,1-2H3,(H,12,15)(H2,10,13,16)
InChIKeyDUIVPKAMQSXOBE-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.22
Rot. Bonds5

About 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea

1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea (PubChem CID 88760033) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea
PubChem CID88760033
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC Name1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCN(C)c1ccc(=O)[nH]n1
InChIInChI=1S/C9H15N5O2S/c1-10-9(16)13-17-6-5-14(2)7-3-4-8(15)12-11-7/h3-4H,5-6H2,1-2H3,(H,12,15)(H2,10,13,16)
InChIKeyDUIVPKAMQSXOBE-UHFFFAOYSA-N
XLogP-0.22
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea (CID 88760033) is 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea is CNC(=O)NSCCN(C)c1ccc(=O)[nH]n1.
What is the InChIKey of 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea?
The InChIKey is DUIVPKAMQSXOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c1-10-9(16)13-17-6-5-14(2)7-3-4-8(15)12-11-7/h3-4H,5-6H2,1-2H3,(H,12,15)(H2,10,13,16).
What are the key properties of 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea?
1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea has a molecular weight of 257.32 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[methyl-(6-oxo-1H-pyridazin-3-yl)amino]ethylsulfanyl]urea is sourced from PubChem (CID 88760033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).