1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea

C15H20N4O2S — CID 17283635

IUPAC1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCOc1cc(NC(=S)NCc2cnn(C)c2C)cc(OC)c1
InChIInChI=1S/C15H20N4O2S/c1-10-11(9-17-19(10)2)8-16-15(22)18-12-5-13(20-3)7-14(6-12)21-4/h5-7,9H,8H2,1-4H3,(H2,16,18,22)
InChIKeyLCNVORNAKCHKSV-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.23
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea

1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17283635) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID17283635
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCOc1cc(NC(=S)NCc2cnn(C)c2C)cc(OC)c1
InChIInChI=1S/C15H20N4O2S/c1-10-11(9-17-19(10)2)8-16-15(22)18-12-5-13(20-3)7-14(6-12)21-4/h5-7,9H,8H2,1-4H3,(H2,16,18,22)
InChIKeyLCNVORNAKCHKSV-UHFFFAOYSA-N
XLogP2.23
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea (CID 17283635) is 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea is COc1cc(NC(=S)NCc2cnn(C)c2C)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is LCNVORNAKCHKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-10-11(9-17-19(10)2)8-16-15(22)18-12-5-13(20-3)7-14(6-12)21-4/h5-7,9H,8H2,1-4H3,(H2,16,18,22).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 320.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17283635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).