3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea

C4H8F3N3S — CID 58202126

IUPAC3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCN(CC(F)(F)F)C(=S)NN
InChIInChI=1S/C4H8F3N3S/c1-10(3(11)9-8)2-4(5,6)7/h2,8H2,1H3,(H,9,11)
InChIKeyHIZBLHXJQBYRPB-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.23
Rot. Bonds1

About 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea

3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea (PubChem CID 58202126) has the molecular formula C4H8F3N3S and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
PubChem CID58202126
Molecular FormulaC4H8F3N3S
Molecular Weight187.19 g/mol
Exact Mass187.04
IUPAC Name3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCN(CC(F)(F)F)C(=S)NN
InChIInChI=1S/C4H8F3N3S/c1-10(3(11)9-8)2-4(5,6)7/h2,8H2,1H3,(H,9,11)
InChIKeyHIZBLHXJQBYRPB-UHFFFAOYSA-N
XLogP0.23
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea (CID 58202126) is 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea is CN(CC(F)(F)F)C(=S)NN.
What is the InChIKey of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is HIZBLHXJQBYRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F3N3S/c1-10(3(11)9-8)2-4(5,6)7/h2,8H2,1H3,(H,9,11).
What are the key properties of 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea?
3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 187.19 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 58202126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).