1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea

C16H22N4O2S — CID 25062649

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCn2cnc(C)c2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-12-10-20(11-18-12)8-4-7-17-16(23)19-13-5-6-14(21-2)15(9-13)22-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,17,19,23)
InChIKeyWBMNLCQLBFBMPR-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.59
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea (PubChem CID 25062649) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
PubChem CID25062649
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCn2cnc(C)c2)cc1OC
InChIInChI=1S/C16H22N4O2S/c1-12-10-20(11-18-12)8-4-7-17-16(23)19-13-5-6-14(21-2)15(9-13)22-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,17,19,23)
InChIKeyWBMNLCQLBFBMPR-UHFFFAOYSA-N
XLogP2.59
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclopentylmethyl)-1-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 162369621
N-(4-ethoxyphenyl)-N'-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2969796
1-(3-Imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
CID 2917732
1-(3,5-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 6539192
1-(3,4-dimethoxyphenyl)-3-[3-(1H-imidazol-1-yl)propyl]urea
CID 6539194
1-(3-(1H-Imidazol-1-yl)propyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 6539195
1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea
CID 6539196
1-(3,4-dimethoxyphenyl)-3-[4-(1H-imidazol-1-yl)butyl]thiourea
CID 6539198
1-((R)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539199
1-((S)-3-(1H-imidazol-1-yl)-2-methylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 6539200
Thioamide deriv. 85
CID 6539216
1-[3-Methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137650020

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea (CID 25062649) is 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea is COc1ccc(NC(=S)NCCCn2cnc(C)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
The InChIKey is WBMNLCQLBFBMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-12-10-20(11-18-12)8-4-7-17-16(23)19-13-5-6-14(21-2)15(9-13)22-3/h5-6,9-11H,4,7-8H2,1-3H3,(H2,17,19,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[3-(4-methylimidazol-1-yl)propyl]thiourea has a molecular weight of 334.45 g/mol, XLogP of 2.59, 7 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-[3-(4-methylimidazol-1-yl)propyl]thiourea is sourced from PubChem (CID 25062649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).