1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

C15H11F6N3S — CID 18543145

IUPAC1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESNc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F6N3S/c16-14(17,18)8-5-9(15(19,20)21)7-12(6-8)24-13(25)23-11-3-1-10(22)2-4-11/h1-7H,22H2,(H2,23,24,25)
InChIKeyMERYBOZMODSZLX-UHFFFAOYSA-N
MW379.33 g/mol
LogP5.12
Rot. Bonds2

About 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 18543145) has the molecular formula C15H11F6N3S and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID18543145
Molecular FormulaC15H11F6N3S
Molecular Weight379.33 g/mol
Exact Mass379.06
IUPAC Name1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESNc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H11F6N3S/c16-14(17,18)8-5-9(15(19,20)21)7-12(6-8)24-13(25)23-11-3-1-10(22)2-4-11/h1-7H,22H2,(H2,23,24,25)
InChIKeyMERYBOZMODSZLX-UHFFFAOYSA-N
XLogP5.12
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.33
LogP ≤ 55.12
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'}

Analyze 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 108897036
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea
CID 157454231

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 18543145) is 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is Nc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is MERYBOZMODSZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3S/c16-14(17,18)8-5-9(15(19,20)21)7-12(6-8)24-13(25)23-11-3-1-10(22)2-4-11/h1-7H,22H2,(H2,23,24,25).
What are the key properties of 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 379.33 g/mol, XLogP of 5.12, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 18543145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).