1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea

C20H20F6N4OS2 — CID 132555403

IUPAC1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NCCOCCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F6N4OS2/c21-19(22,23)13-1-5-15(6-2-13)29-17(32)27-9-11-31-12-10-28-18(33)30-16-7-3-14(4-8-16)20(24,25)26/h1-8H,9-12H2,(H2,27,29,32)(H2,28,30,33)
InChIKeyDOGVUGQNEOSGHP-UHFFFAOYSA-N
MW510.53 g/mol
LogP5.01
Rot. Bonds8

About 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea

1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea (PubChem CID 132555403) has the molecular formula C20H20F6N4OS2 and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
PubChem CID132555403
Molecular FormulaC20H20F6N4OS2
Molecular Weight510.53 g/mol
Exact Mass510.10
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NCCOCCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F6N4OS2/c21-19(22,23)13-1-5-15(6-2-13)29-17(32)27-9-11-31-12-10-28-18(33)30-16-7-3-14(4-8-16)20(24,25)26/h1-8H,9-12H2,(H2,27,29,32)(H2,28,30,33)
InChIKeyDOGVUGQNEOSGHP-UHFFFAOYSA-N
XLogP5.01
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]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-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100699676
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[3-(2-aminoethoxy)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 106308105
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-(4-aminophenyl)-3-[2-[2,4-bis(trifluoromethyl)phenyl]ethyl]thiourea
CID 157454231
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea (CID 132555403) is 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea is FC(F)(F)c1ccc(NC(=S)NCCOCCNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea?
The InChIKey is DOGVUGQNEOSGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4OS2/c21-19(22,23)13-1-5-15(6-2-13)29-17(32)27-9-11-31-12-10-28-18(33)30-16-7-3-14(4-8-16)20(24,25)26/h1-8H,9-12H2,(H2,27,29,32)(H2,28,30,33).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea?
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea has a molecular weight of 510.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea is sourced from PubChem (CID 132555403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).