1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea

C10H12F3N3S — CID 2731352

IUPAC1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3N3S/c1-16(2)15-9(17)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H2,14,15,17)
InChIKeyOJYFWMRPMRXROS-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.47
Rot. Bonds2

About 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2731352) has the molecular formula C10H12F3N3S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2731352
Molecular FormulaC10H12F3N3S
Molecular Weight263.29 g/mol
Exact Mass263.07
IUPAC Name1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H12F3N3S/c1-16(2)15-9(17)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H2,14,15,17)
InChIKeyOJYFWMRPMRXROS-UHFFFAOYSA-N
XLogP2.47
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
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-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2731352) is 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea is CN(C)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OJYFWMRPMRXROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3S/c1-16(2)15-9(17)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 263.29 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2731352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).