1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea

C11H13F2N3OS — CID 62668202

IUPAC1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
SMILESCC(CNC(=O)Nc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C11H13F2N3OS/c1-6(10(14)18)5-15-11(17)16-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H2,14,18)(H2,15,16,17)
InChIKeyRYOFNMXLBADAGU-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.01
Rot. Bonds4

About 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea

1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea (PubChem CID 62668202) has the molecular formula C11H13F2N3OS and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
PubChem CID62668202
Molecular FormulaC11H13F2N3OS
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
SMILESCC(CNC(=O)Nc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C11H13F2N3OS/c1-6(10(14)18)5-15-11(17)16-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H2,14,18)(H2,15,16,17)
InChIKeyRYOFNMXLBADAGU-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-difluorophenyl)carbamoylamino]-2-hydroxypropanamide
CID 107258525
methyl 3-[(2,4-difluorophenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878987
3-[(5-fluoro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62671152
1-(2,4-difluorophenyl)-3-[2-hydroxy-2-(4-methylphenyl)ethyl]urea
CID 46494085
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669
1-(2-cyclopropyl-2-hydroxyethyl)-3-(2,4-difluorophenyl)urea
CID 63237113
1-(2,4-difluorophenyl)-3-(2-phenylbutyl)urea
CID 46647394
1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea
CID 61118848
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
2-[(2,4-difluorophenyl)carbamoylamino]oxyacetamide
CID 113351033
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
CID 17099714
1-(4-amino-3-methylbutan-2-yl)-3-(2,4-difluorophenyl)urea
CID 113485155

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea (CID 62668202) is 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea is CC(CNC(=O)Nc1ccc(F)cc1F)C(N)=S.
What is the InChIKey of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea?
The InChIKey is RYOFNMXLBADAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3OS/c1-6(10(14)18)5-15-11(17)16-9-3-2-7(12)4-8(9)13/h2-4,6H,5H2,1H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea?
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea has a molecular weight of 273.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 62668202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).