1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea

C16H22N4O2S — CID 19324954

IUPAC1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccc(OC)cc2OC)c(C)n1
InChIInChI=1S/C16H22N4O2S/c1-5-20-10-12(11(2)19-20)9-17-16(23)18-14-7-6-13(21-3)8-15(14)22-4/h6-8,10H,5,9H2,1-4H3,(H2,17,18,23)
InChIKeyPKSMXGDQINNCCB-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.72
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324954) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19324954
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccc(OC)cc2OC)c(C)n1
InChIInChI=1S/C16H22N4O2S/c1-5-20-10-12(11(2)19-20)9-17-16(23)18-14-7-6-13(21-3)8-15(14)22-4/h6-8,10H,5,9H2,1-4H3,(H2,17,18,23)
InChIKeyPKSMXGDQINNCCB-UHFFFAOYSA-N
XLogP2.72
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.72
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

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,4-dimethoxyaniline
CID 19619118
1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324966
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19573041
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19288632
1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334388
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
3-(2,5-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 122561054
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19324954) is 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2ccc(OC)cc2OC)c(C)n1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is PKSMXGDQINNCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-5-20-10-12(11(2)19-20)9-17-16(23)18-14-7-6-13(21-3)8-15(14)22-4/h6-8,10H,5,9H2,1-4H3,(H2,17,18,23).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).