1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C17H15Cl2F3N2S2 — CID 100599441

IUPAC1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2F3N2S2/c18-14-6-1-11(9-15(14)19)10-26-8-7-23-16(25)24-13-4-2-12(3-5-13)17(20,21)22/h1-6,9H,7-8,10H2,(H2,23,24,25)
InChIKeyZSVZQGRVMNRQBP-UHFFFAOYSA-N
MW439.36 g/mol
LogP6.23
Rot. Bonds6

About 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100599441) has the molecular formula C17H15Cl2F3N2S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100599441
Molecular FormulaC17H15Cl2F3N2S2
Molecular Weight439.36 g/mol
Exact Mass438.00
IUPAC Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H15Cl2F3N2S2/c18-14-6-1-11(9-15(14)19)10-26-8-7-23-16(25)24-13-4-2-12(3-5-13)17(20,21)22/h1-6,9H,7-8,10H2,(H2,23,24,25)
InChIKeyZSVZQGRVMNRQBP-UHFFFAOYSA-N
XLogP6.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599298
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100605201
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100598831
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]thiourea
CID 5159621
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100599441) is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ZSVZQGRVMNRQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2S2/c18-14-6-1-11(9-15(14)19)10-26-8-7-23-16(25)24-13-4-2-12(3-5-13)17(20,21)22/h1-6,9H,7-8,10H2,(H2,23,24,25).
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 439.36 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100599441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).