1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea

C14H18N4O2S — CID 6539197

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCn2ccnc2)cc1OC
InChIInChI=1S/C14H18N4O2S/c1-19-12-4-3-11(9-13(12)20-2)17-14(21)16-6-8-18-7-5-15-10-18/h3-5,7,9-10H,6,8H2,1-2H3,(H2,16,17,21)
InChIKeyPKNNHUPOTGWNCN-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.89
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea (PubChem CID 6539197) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea
PubChem CID6539197
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCn2ccnc2)cc1OC
InChIInChI=1S/C14H18N4O2S/c1-19-12-4-3-11(9-13(12)20-2)17-14(21)16-6-8-18-7-5-15-10-18/h3-5,7,9-10H,6,8H2,1-2H3,(H2,16,17,21)
InChIKeyPKNNHUPOTGWNCN-UHFFFAOYSA-N
XLogP1.89
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.89
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-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea (CID 6539197) is 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea is COc1ccc(NC(=S)NCCn2ccnc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea?
The InChIKey is PKNNHUPOTGWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-19-12-4-3-11(9-13(12)20-2)17-14(21)16-6-8-18-7-5-15-10-18/h3-5,7,9-10H,6,8H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(2-imidazol-1-ylethyl)thiourea has a molecular weight of 306.39 g/mol, XLogP of 1.89, 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-(2-imidazol-1-ylethyl)thiourea is sourced from PubChem (CID 6539197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).