1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea

C5H8F4N2S — CID 103520304

IUPAC1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
SMILESCNC(=S)NCC(F)(F)C(F)F
InChIInChI=1S/C5H8F4N2S/c1-10-4(12)11-2-5(8,9)3(6)7/h3H,2H2,1H3,(H2,10,11,12)
InChIKeyMJRKAHQXHRYXBT-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.98
Rot. Bonds3

About 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea

1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea (PubChem CID 103520304) has the molecular formula C5H8F4N2S and a molecular weight of 204.19 g/mol. Its IUPAC name is 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
PubChem CID103520304
Molecular FormulaC5H8F4N2S
Molecular Weight204.19 g/mol
Exact Mass204.03
IUPAC Name1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
SMILESCNC(=S)NCC(F)(F)C(F)F
InChIInChI=1S/C5H8F4N2S/c1-10-4(12)11-2-5(8,9)3(6)7/h3H,2H2,1H3,(H2,10,11,12)
InChIKeyMJRKAHQXHRYXBT-UHFFFAOYSA-N
XLogP0.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520307
1-butyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520301
1-cyclopropyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520303
methyl N-(2,2,3,3-tetrafluoropropyl)carbamate
CID 103528765
bis(2,2,3,3-tetrafluoropropylamino)methylidene-di(propan-2-yl)azanium
CID 157068146
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621
2-sulfanyl-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 106295758
1-ethyl-1-methyl-3-(2,2,3,3-tetrafluoropropyl)urea
CID 106291111
4-hydroxy-N-(2,2,3,3-tetrafluoropropyl)pentanamide
CID 106295708
ethyl 2-oxo-2-(2,2,3,3-tetrafluoropropylamino)acetate
CID 106295297
2-amino-2-methyl-N-(2,2,3,3-tetrafluoropropyl)butanamide
CID 106291936
2-propan-2-yloxy-N-(2,2,3,3-tetrafluoropropyl)acetamide
CID 103528341

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The IUPAC name of 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea (CID 103520304) is 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The canonical SMILES for 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea is CNC(=S)NCC(F)(F)C(F)F.
What is the InChIKey of 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
The InChIKey is MJRKAHQXHRYXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F4N2S/c1-10-4(12)11-2-5(8,9)3(6)7/h3H,2H2,1H3,(H2,10,11,12).
What are the key properties of 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea?
1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea has a molecular weight of 204.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,3,3-tetrafluoropropyl)thiourea is sourced from PubChem (CID 103520304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).