1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea

C17H15F6N3S — CID 157454231

IUPAC1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea
SMILESNc1ccc(NC(=S)NCCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F6N3S/c18-16(19,20)11-2-1-10(14(9-11)17(21,22)23)7-8-25-15(27)26-13-5-3-12(24)4-6-13/h1-6,9H,7-8,24H2,(H2,25,26,27)
InChIKeyDRGVBTQRUQEWBW-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.84
Rot. Bonds4

About 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea

1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea (PubChem CID 157454231) has the molecular formula C17H15F6N3S and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea
PubChem CID157454231
Molecular FormulaC17H15F6N3S
Molecular Weight407.38 g/mol
Exact Mass407.09
IUPAC Name1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea
SMILESNc1ccc(NC(=S)NCCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F6N3S/c18-16(19,20)11-2-1-10(14(9-11)17(21,22)23)7-8-25-15(27)26-13-5-3-12(24)4-6-13/h1-6,9H,7-8,24H2,(H2,25,26,27)
InChIKeyDRGVBTQRUQEWBW-UHFFFAOYSA-N
XLogP4.84
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
N-[4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethylcarbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 158243478
1-[4-(dimethylamino)phenyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 5092422
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7136889
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873
1-(4-bromo-3-methylphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3803335
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)aniline
CID 105472048

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea?
The IUPAC name of 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea (CID 157454231) is 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea is Nc1ccc(NC(=S)NCCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea?
The InChIKey is DRGVBTQRUQEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N3S/c18-16(19,20)11-2-1-10(14(9-11)17(21,22)23)7-8-25-15(27)26-13-5-3-12(24)4-6-13/h1-6,9H,7-8,24H2,(H2,25,26,27).
What are the key properties of 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea?
1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea has a molecular weight of 407.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea is sourced from PubChem (CID 157454231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).