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

C16H22N4O2S — CID 2957668

IUPAC1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea
SMILESCOc1cc(NC(=S)NC(C)c2cn(C)nc2C)cc(OC)c1
InChIInChI=1S/C16H22N4O2S/c1-10(15-9-20(3)19-11(15)2)17-16(23)18-12-6-13(21-4)8-14(7-12)22-5/h6-10H,1-5H3,(H2,17,18,23)
InChIKeyMQYPBXZYHMZJPI-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.79
Rot. Bonds5

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

1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea (PubChem CID 2957668) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea
PubChem CID2957668
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea
SMILESCOc1cc(NC(=S)NC(C)c2cn(C)nc2C)cc(OC)c1
InChIInChI=1S/C16H22N4O2S/c1-10(15-9-20(3)19-11(15)2)17-16(23)18-12-6-13(21-4)8-14(7-12)22-5/h6-10H,1-5H3,(H2,17,18,23)
InChIKeyMQYPBXZYHMZJPI-UHFFFAOYSA-N
XLogP2.79
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.79
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-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea (CID 2957668) is 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea is COc1cc(NC(=S)NC(C)c2cn(C)nc2C)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is MQYPBXZYHMZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-10(15-9-20(3)19-11(15)2)17-16(23)18-12-6-13(21-4)8-14(7-12)22-5/h6-10H,1-5H3,(H2,17,18,23).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea?
1-(3,5-dimethoxyphenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.79, 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-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 2957668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).