1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea

C5H8F3N3OS — CID 130709118

IUPAC1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea
SMILESCNC(=S)NNC(=O)CC(F)(F)F
InChIInChI=1S/C5H8F3N3OS/c1-9-4(13)11-10-3(12)2-5(6,7)8/h2H2,1H3,(H,10,12)(H2,9,11,13)
InChIKeyYQOWKBABHDRHTQ-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.06
Rot. Bonds1

About 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea

1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea (PubChem CID 130709118) has the molecular formula C5H8F3N3OS and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea
PubChem CID130709118
Molecular FormulaC5H8F3N3OS
Molecular Weight215.20 g/mol
Exact Mass215.03
IUPAC Name1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea
SMILESCNC(=S)NNC(=O)CC(F)(F)F
InChIInChI=1S/C5H8F3N3OS/c1-9-4(13)11-10-3(12)2-5(6,7)8/h2H2,1H3,(H,10,12)(H2,9,11,13)
InChIKeyYQOWKBABHDRHTQ-UHFFFAOYSA-N
XLogP0.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea?
The IUPAC name of 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea (CID 130709118) is 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea?
The canonical SMILES for 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea is CNC(=S)NNC(=O)CC(F)(F)F.
What is the InChIKey of 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea?
The InChIKey is YQOWKBABHDRHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N3OS/c1-9-4(13)11-10-3(12)2-5(6,7)8/h2H2,1H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea?
1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea has a molecular weight of 215.20 g/mol, XLogP of 0.06, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,3-trifluoropropanoylamino)thiourea is sourced from PubChem (CID 130709118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).