1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea

C9H17N5OS — CID 20557686

IUPAC1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCN(C)c1nc[nH]c1C
InChIInChI=1S/C9H17N5OS/c1-7-8(12-6-11-7)14(3)4-5-16-13-9(15)10-2/h6H,4-5H2,1-3H3,(H,11,12)(H2,10,13,15)
InChIKeyQEGUAZVRVSXUPE-UHFFFAOYSA-N
MW243.34 g/mol
LogP0.73
Rot. Bonds5

About 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea

1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea (PubChem CID 20557686) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea
PubChem CID20557686
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCN(C)c1nc[nH]c1C
InChIInChI=1S/C9H17N5OS/c1-7-8(12-6-11-7)14(3)4-5-16-13-9(15)10-2/h6H,4-5H2,1-3H3,(H,11,12)(H2,10,13,15)
InChIKeyQEGUAZVRVSXUPE-UHFFFAOYSA-N
XLogP0.73
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea (CID 20557686) is 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea is CNC(=O)NSCCN(C)c1nc[nH]c1C.
What is the InChIKey of 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea?
The InChIKey is QEGUAZVRVSXUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c1-7-8(12-6-11-7)14(3)4-5-16-13-9(15)10-2/h6H,4-5H2,1-3H3,(H,11,12)(H2,10,13,15).
What are the key properties of 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea?
1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea has a molecular weight of 243.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[methyl-(5-methyl-1H-imidazol-4-yl)amino]ethylsulfanyl]urea is sourced from PubChem (CID 20557686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).