1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea

C10H11F3N2S — CID 2731112

IUPAC1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2S/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
InChIKeyMBWGGLMRWAGXPV-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.96
Rot. Bonds1

About 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea

1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2731112) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2731112
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2S/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
InChIKeyMBWGGLMRWAGXPV-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2731112) is 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea is CN(C)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MBWGGLMRWAGXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16).
What are the key properties of 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea?
1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 248.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2731112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).