1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea

C15H13Cl3N2O2S — CID 1295033

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl
InChIInChI=1S/C15H13Cl3N2O2S/c1-21-13-7-14(22-2)12(6-11(13)18)20-15(23)19-10-4-8(16)3-9(17)5-10/h3-7H,1-2H3,(H2,19,20,23)
InChIKeyDSKKVAAOEAPFKD-UHFFFAOYSA-N
MW391.71 g/mol
LogP5.47
Rot. Bonds4

About 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea

1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea (PubChem CID 1295033) has the molecular formula C15H13Cl3N2O2S and a molecular weight of 391.71 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
PubChem CID1295033
Molecular FormulaC15H13Cl3N2O2S
Molecular Weight391.71 g/mol
Exact Mass389.98
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
SMILESCOc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl
InChIInChI=1S/C15H13Cl3N2O2S/c1-21-13-7-14(22-2)12(6-11(13)18)20-15(23)19-10-4-8(16)3-9(17)5-10/h3-7H,1-2H3,(H2,19,20,23)
InChIKeyDSKKVAAOEAPFKD-UHFFFAOYSA-N
XLogP5.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea (CID 1295033) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea is COc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is DSKKVAAOEAPFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2S/c1-21-13-7-14(22-2)12(6-11(13)18)20-15(23)19-10-4-8(16)3-9(17)5-10/h3-7H,1-2H3,(H2,19,20,23).
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea?
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 391.71 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 1295033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).