1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea

C21H16Cl4N2O2S — CID 10228881

IUPAC1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H16Cl4N2O2S/c1-28-19-3-2-17(26-21(30)27-18-8-15(24)7-16(25)9-18)10-20(19)29-11-12-4-13(22)6-14(23)5-12/h2-10H,11H2,1H3,(H2,26,27,30)
InChIKeyPRJHKFVUYKXOOL-UHFFFAOYSA-N
MW502.25 g/mol
LogP7.70
Rot. Bonds6

About 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea

1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea (PubChem CID 10228881) has the molecular formula C21H16Cl4N2O2S and a molecular weight of 502.25 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea
PubChem CID10228881
Molecular FormulaC21H16Cl4N2O2S
Molecular Weight502.25 g/mol
Exact Mass499.97
IUPAC Name1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H16Cl4N2O2S/c1-28-19-3-2-17(26-21(30)27-18-8-15(24)7-16(25)9-18)10-20(19)29-11-12-4-13(22)6-14(23)5-12/h2-10H,11H2,1H3,(H2,26,27,30)
InChIKeyPRJHKFVUYKXOOL-UHFFFAOYSA-N
XLogP7.70
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.25
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
3,5-dichloro-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]benzamide
CID 46427791
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19680002
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
(4-methoxy-3-phenylmethoxyphenyl)carbamic acid
CID 155170089
N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 60790045
2-(4-chlorophenyl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 38628569
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163
(E)-N-[(3,5-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6308417

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea (CID 10228881) is 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea is COc1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea?
The InChIKey is PRJHKFVUYKXOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4N2O2S/c1-28-19-3-2-17(26-21(30)27-18-8-15(24)7-16(25)9-18)10-20(19)29-11-12-4-13(22)6-14(23)5-12/h2-10H,11H2,1H3,(H2,26,27,30).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea?
1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea has a molecular weight of 502.25 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea is sourced from PubChem (CID 10228881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).