1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea

C14H14ClN3O2S — CID 892161

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea
SMILESCOc1cc(NC(=S)Nc2ccccn2)c(OC)cc1Cl
InChIInChI=1S/C14H14ClN3O2S/c1-19-11-8-10(12(20-2)7-9(11)15)17-14(21)18-13-5-3-4-6-16-13/h3-8H,1-2H3,(H2,16,17,18,21)
InChIKeyULNMTCWJALNJHV-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.56
Rot. Bonds4

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea (PubChem CID 892161) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea
PubChem CID892161
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea
SMILESCOc1cc(NC(=S)Nc2ccccn2)c(OC)cc1Cl
InChIInChI=1S/C14H14ClN3O2S/c1-19-11-8-10(12(20-2)7-9(11)15)17-14(21)18-13-5-3-4-6-16-13/h3-8H,1-2H3,(H2,16,17,18,21)
InChIKeyULNMTCWJALNJHV-UHFFFAOYSA-N
XLogP3.56
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.56
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-pyridin-2-ylthiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea (CID 892161) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea is COc1cc(NC(=S)Nc2ccccn2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea?
The InChIKey is ULNMTCWJALNJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-19-11-8-10(12(20-2)7-9(11)15)17-14(21)18-13-5-3-4-6-16-13/h3-8H,1-2H3,(H2,16,17,18,21).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-pyridin-2-ylthiourea has a molecular weight of 323.81 g/mol, XLogP of 3.56, 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-pyridin-2-ylthiourea is sourced from PubChem (CID 892161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).