1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea

C15H16ClN3O2S — CID 2803428

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C)n2)c(OC)cc1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-9-5-4-6-14(17-9)19-15(22)18-11-8-12(20-2)10(16)7-13(11)21-3/h4-8H,1-3H3,(H2,17,18,19,22)
InChIKeyMRBRRKHIZLPJQD-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 2803428) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID2803428
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCOc1cc(NC(=S)Nc2cccc(C)n2)c(OC)cc1Cl
InChIInChI=1S/C15H16ClN3O2S/c1-9-5-4-6-14(17-9)19-15(22)18-11-8-12(20-2)10(16)7-13(11)21-3/h4-8H,1-3H3,(H2,17,18,19,22)
InChIKeyMRBRRKHIZLPJQD-UHFFFAOYSA-N
XLogP3.87
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea (CID 2803428) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea is COc1cc(NC(=S)Nc2cccc(C)n2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is MRBRRKHIZLPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-9-5-4-6-14(17-9)19-15(22)18-11-8-12(20-2)10(16)7-13(11)21-3/h4-8H,1-3H3,(H2,17,18,19,22).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 337.83 g/mol, XLogP of 3.87, 4 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-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 2803428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).