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

C15H20N4O2S — CID 17269510

IUPAC1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C15H20N4O2S/c1-4-19-10-11(9-17-19)8-16-15(22)18-12-5-6-13(20-2)14(7-12)21-3/h5-7,9-10H,4,8H2,1-3H3,(H2,16,18,22)
InChIKeyWEFGEQWDTQGSAU-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.41
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17269510) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID17269510
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C15H20N4O2S/c1-4-19-10-11(9-17-19)8-16-15(22)18-12-5-6-13(20-2)14(7-12)21-3/h5-7,9-10H,4,8H2,1-3H3,(H2,16,18,22)
InChIKeyWEFGEQWDTQGSAU-UHFFFAOYSA-N
XLogP2.41
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344221
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 71982518
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
CID 35276225
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-4-amine
CID 19625859
1-(2,4-dimethylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325118
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342950

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 17269510) is 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2ccc(OC)c(OC)c2)cn1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is WEFGEQWDTQGSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-19-10-11(9-17-19)8-16-15(22)18-12-5-6-13(20-2)14(7-12)21-3/h5-7,9-10H,4,8H2,1-3H3,(H2,16,18,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 320.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17269510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).