1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea

C6H14F2N2OS — CID 170264475

IUPAC1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea
SMILESCNC(=O)NCCCS(C)(F)F
InChIInChI=1S/C6H14F2N2OS/c1-9-6(11)10-4-3-5-12(2,7)8/h3-5H2,1-2H3,(H2,9,10,11)
InChIKeyUIBFRNYXPSABHB-UHFFFAOYSA-N
MW200.25 g/mol
LogP1.51
Rot. Bonds4

About 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea

1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea (PubChem CID 170264475) has the molecular formula C6H14F2N2OS and a molecular weight of 200.25 g/mol. Its IUPAC name is 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea
PubChem CID170264475
Molecular FormulaC6H14F2N2OS
Molecular Weight200.25 g/mol
Exact Mass200.08
IUPAC Name1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea
SMILESCNC(=O)NCCCS(C)(F)F
InChIInChI=1S/C6H14F2N2OS/c1-9-6(11)10-4-3-5-12(2,7)8/h3-5H2,1-2H3,(H2,9,10,11)
InChIKeyUIBFRNYXPSABHB-UHFFFAOYSA-N
XLogP1.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea?
The IUPAC name of 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea (CID 170264475) is 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea.
What is the SMILES notation for 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea?
The canonical SMILES for 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea is CNC(=O)NCCCS(C)(F)F.
What is the InChIKey of 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea?
The InChIKey is UIBFRNYXPSABHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14F2N2OS/c1-9-6(11)10-4-3-5-12(2,7)8/h3-5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea?
1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea has a molecular weight of 200.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[difluoro(methyl)-λ4-sulfanyl]propyl]-3-methylurea is sourced from PubChem (CID 170264475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).