1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea

C6H10F3N3O2S — CID 88662586

IUPAC1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea
SMILESCC(C)SNC(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-3(2)15-12-5(14)11-10-4(13)6(7,8)9/h3H,1-2H3,(H,10,13)(H2,11,12,14)
InChIKeyRZIJBLDGTQFHAF-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.94
Rot. Bonds2

About 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea

1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea (PubChem CID 88662586) has the molecular formula C6H10F3N3O2S and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea.

Molecular Properties

Compound Name1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea
PubChem CID88662586
Molecular FormulaC6H10F3N3O2S
Molecular Weight245.23 g/mol
Exact Mass245.04
IUPAC Name1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea
SMILESCC(C)SNC(=O)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H10F3N3O2S/c1-3(2)15-12-5(14)11-10-4(13)6(7,8)9/h3H,1-2H3,(H,10,13)(H2,11,12,14)
InChIKeyRZIJBLDGTQFHAF-UHFFFAOYSA-N
XLogP0.94
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamic acid
CID 90425869
2,2,2-trifluoro-N-(1-iodoethyl)acetamide
CID 22138228
2,2,2-trifluoro-N-[1-[1-[(2,2,2-trifluoroacetyl)amino]ethylamino]ethyl]acetamide
CID 22561436
propan-2-ylsulfanylcarbamic acid;hydrochloride
CID 88673990
2,2,2-trifluoro-N-(1-sulfanylethyl)acetamide
CID 141004071
N'-(bromomethyl)-2,2,2-trifluoroacetohydrazide
CID 162600275
N-[(2R)-3,3-dimethylbutan-2-yl]-2,2,2-trifluoroacetamide
CID 15742934
N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701210
3-bromo-1,1,1-trifluoro-3-hydroxypropan-2-one
CID 162585373
2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
N-[[(2R)-butan-2-yl]carbamoyl]-2,2,2-trifluoroacetamide
CID 163138483
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-[2-(2,2,2-trifluoroacetyl)hydrazinyl]propan-2-yl]carbamate
CID 14789458

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea?
The IUPAC name of 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea (CID 88662586) is 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea.
What is the SMILES notation for 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea?
The canonical SMILES for 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea is CC(C)SNC(=O)NNC(=O)C(F)(F)F.
What is the InChIKey of 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea?
The InChIKey is RZIJBLDGTQFHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3N3O2S/c1-3(2)15-12-5(14)11-10-4(13)6(7,8)9/h3H,1-2H3,(H,10,13)(H2,11,12,14).
What are the key properties of 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea?
1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea has a molecular weight of 245.23 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylsulfanyl-3-[(2,2,2-trifluoroacetyl)amino]urea is sourced from PubChem (CID 88662586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).