1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea

C17H16ClF3N2O3S — CID 3786652

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
SMILESCOc1cc(NC(=S)NCc2cccc(OC(F)(F)F)c2)c(OC)cc1Cl
InChIInChI=1S/C17H16ClF3N2O3S/c1-24-14-8-13(15(25-2)7-12(14)18)23-16(27)22-9-10-4-3-5-11(6-10)26-17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,27)
InChIKeyWQOQMANRVUVALE-UHFFFAOYSA-N
MW420.84 g/mol
LogP4.74
Rot. Bonds6

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea (PubChem CID 3786652) has the molecular formula C17H16ClF3N2O3S and a molecular weight of 420.84 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
PubChem CID3786652
Molecular FormulaC17H16ClF3N2O3S
Molecular Weight420.84 g/mol
Exact Mass420.05
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
SMILESCOc1cc(NC(=S)NCc2cccc(OC(F)(F)F)c2)c(OC)cc1Cl
InChIInChI=1S/C17H16ClF3N2O3S/c1-24-14-8-13(15(25-2)7-12(14)18)23-16(27)22-9-10-4-3-5-11(6-10)26-17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,27)
InChIKeyWQOQMANRVUVALE-UHFFFAOYSA-N
XLogP4.74
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-5-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3865117
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea
CID 3717572
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488824
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3866456
N-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methoxyphenyl)propanamide
CID 35425039
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
1-(3-chloro-4-methylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3865446
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
1-(2,5-dimethoxyphenyl)-3-[(3-iodophenyl)methyl]thiourea
CID 3436270

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea (CID 3786652) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea is COc1cc(NC(=S)NCc2cccc(OC(F)(F)F)c2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
The InChIKey is WQOQMANRVUVALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O3S/c1-24-14-8-13(15(25-2)7-12(14)18)23-16(27)22-9-10-4-3-5-11(6-10)26-17(19,20)21/h3-8H,9H2,1-2H3,(H2,22,23,27).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea has a molecular weight of 420.84 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]thiourea is sourced from PubChem (CID 3786652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).