[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea

C12H16F3N3S — CID 59626935

IUPAC[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea
SMILESCCN(CC)c1ccc(C(F)(F)F)c(NC(N)=S)c1
InChIInChI=1S/C12H16F3N3S/c1-3-18(4-2)8-5-6-9(12(13,14)15)10(7-8)17-11(16)19/h5-7H,3-4H2,1-2H3,(H3,16,17,19)
InChIKeyGKPUWLSTPKCCEG-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.21
Rot. Bonds4

About [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea

[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 59626935) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea
PubChem CID59626935
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea
SMILESCCN(CC)c1ccc(C(F)(F)F)c(NC(N)=S)c1
InChIInChI=1S/C12H16F3N3S/c1-3-18(4-2)8-5-6-9(12(13,14)15)10(7-8)17-11(16)19/h5-7H,3-4H2,1-2H3,(H3,16,17,19)
InChIKeyGKPUWLSTPKCCEG-UHFFFAOYSA-N
XLogP3.21
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-methyl-2-(trifluoromethyl)phenyl]thiourea
CID 86633158
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
4-[2-aminoethyl(ethyl)amino]-2-(trifluoromethyl)benzamide
CID 114900716
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
[2-bromo-3-(trifluoromethyl)phenyl]thiourea
CID 139263934
[3-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 152709194
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-(diethylamino)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 9431728
2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
[2-chloro-5-fluoro-3-(trifluoromethyl)phenyl]thiourea
CID 169358029
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(diethylamino)pyridine-2-carboxamide
CID 109194819
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea (CID 59626935) is [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea is CCN(CC)c1ccc(C(F)(F)F)c(NC(N)=S)c1.
What is the InChIKey of [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GKPUWLSTPKCCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-3-18(4-2)8-5-6-9(12(13,14)15)10(7-8)17-11(16)19/h5-7H,3-4H2,1-2H3,(H3,16,17,19).
What are the key properties of [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea?
[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 291.34 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 59626935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).