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

C9H14F3N5OS — CID 20557575

IUPAC1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCN(C)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H14F3N5OS/c1-13-8(18)16-19-4-3-17(2)7-6(9(10,11)12)14-5-15-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,13,16,18)
InChIKeySVGLQFMBMJPRNX-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.44
Rot. Bonds5

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

1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea (PubChem CID 20557575) has the molecular formula C9H14F3N5OS and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea
PubChem CID20557575
Molecular FormulaC9H14F3N5OS
Molecular Weight297.31 g/mol
Exact Mass297.09
IUPAC Name1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCN(C)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H14F3N5OS/c1-13-8(18)16-19-4-3-17(2)7-6(9(10,11)12)14-5-15-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,13,16,18)
InChIKeySVGLQFMBMJPRNX-UHFFFAOYSA-N
XLogP1.44
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.44
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-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea (CID 20557575) is 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea is CNC(=O)NSCCN(C)c1nc[nH]c1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea?
The InChIKey is SVGLQFMBMJPRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5OS/c1-13-8(18)16-19-4-3-17(2)7-6(9(10,11)12)14-5-15-7/h5H,3-4H2,1-2H3,(H,14,15)(H2,13,16,18).
What are the key properties of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea?
1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea has a molecular weight of 297.31 g/mol, XLogP of 1.44, 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-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea is sourced from PubChem (CID 20557575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).