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

C11H13F2N3OS — CID 61118848

IUPAC1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea
SMILESCC(C)(NC(=O)Nc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C11H13F2N3OS/c1-11(2,9(14)18)16-10(17)15-8-4-3-6(12)5-7(8)13/h3-5H,1-2H3,(H2,14,18)(H2,15,16,17)
InChIKeyIHHKKZBCKFEMLN-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.15
Rot. Bonds3

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

1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea (PubChem CID 61118848) has the molecular formula C11H13F2N3OS and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea
PubChem CID61118848
Molecular FormulaC11H13F2N3OS
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea
SMILESCC(C)(NC(=O)Nc1ccc(F)cc1F)C(N)=S
InChIInChI=1S/C11H13F2N3OS/c1-11(2,9(14)18)16-10(17)15-8-4-3-6(12)5-7(8)13/h3-5H,1-2H3,(H2,14,18)(H2,15,16,17)
InChIKeyIHHKKZBCKFEMLN-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.15
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

1-(2,4-difluorophenyl)-3-[2-(4-fluorophenyl)propan-2-yl]urea
CID 113216228
1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)pentan-3-yl]urea
CID 62521942
1-(2,4-difluorophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111430082
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(2,4-difluorophenyl)urea
CID 62668202
2-[(2,4-difluorophenyl)carbamoylamino]oxyacetamide
CID 113351033
N-tert-butyl-2-[(2,4-difluorophenyl)carbamoylamino]acetamide
CID 17424278
1-(2,4-difluorophenyl)-3-(4-fluoro-2-methylphenyl)urea
CID 17263659
1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 61123214
1-(1-amino-4,4-dimethylpentan-3-yl)-3-(2,4-difluorophenyl)urea
CID 106357317
1-(2,4-difluorophenyl)-3-(5-fluoro-2-methylphenyl)urea
CID 46859678
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
N-(2,4-difluorophenyl)-2-oxoacetamide
CID 115165918

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea (CID 61118848) is 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea is CC(C)(NC(=O)Nc1ccc(F)cc1F)C(N)=S.
What is the InChIKey of 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea?
The InChIKey is IHHKKZBCKFEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3OS/c1-11(2,9(14)18)16-10(17)15-8-4-3-6(12)5-7(8)13/h3-5H,1-2H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea?
1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea has a molecular weight of 273.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 61118848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).