1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea

C11H15F3N4OS — CID 88819947

IUPAC1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCNCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H15F3N4OS/c1-15-10(19)18-20-5-4-16-7-9-3-2-8(6-17-9)11(12,13)14/h2-3,6,16H,4-5,7H2,1H3,(H2,15,18,19)
InChIKeyOEXZMTLIQOULEI-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.77
Rot. Bonds6

About 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea

1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea (PubChem CID 88819947) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea
PubChem CID88819947
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea
SMILESCNC(=O)NSCCNCc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H15F3N4OS/c1-15-10(19)18-20-5-4-16-7-9-3-2-8(6-17-9)11(12,13)14/h2-3,6,16H,4-5,7H2,1H3,(H2,15,18,19)
InChIKeyOEXZMTLIQOULEI-UHFFFAOYSA-N
XLogP1.77
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.77
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-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea?
The IUPAC name of 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea (CID 88819947) is 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea?
The canonical SMILES for 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea is CNC(=O)NSCCNCc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea?
The InChIKey is OEXZMTLIQOULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-15-10(19)18-20-5-4-16-7-9-3-2-8(6-17-9)11(12,13)14/h2-3,6,16H,4-5,7H2,1H3,(H2,15,18,19).
What are the key properties of 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea?
1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea has a molecular weight of 308.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]ethylsulfanyl]urea is sourced from PubChem (CID 88819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).