1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

C18H24N4O3S — CID 2210583

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)Cc2cccn2C)cc1OC
InChIInChI=1S/C18H24N4O3S/c1-22-10-4-5-14(22)12-17(23)20-21-18(26)19-9-8-13-6-7-15(24-2)16(11-13)25-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H2,19,21,26)
InChIKeyHGKYQLLIBJQNCL-UHFFFAOYSA-N
MW376.48 g/mol
LogP1.32
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (PubChem CID 2210583) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
PubChem CID2210583
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)Cc2cccn2C)cc1OC
InChIInChI=1S/C18H24N4O3S/c1-22-10-4-5-14(22)12-17(23)20-21-18(26)19-9-8-13-6-7-15(24-2)16(11-13)25-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H2,19,21,26)
InChIKeyHGKYQLLIBJQNCL-UHFFFAOYSA-N
XLogP1.32
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428703
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CID 17372966
2-(3,4-dimethoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 3141735
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
CID 9089514
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CID 19187738
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-1-methylpyrazole-3-carboxamide
CID 23733180
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea (CID 2210583) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is COc1ccc(CCNC(=S)NNC(=O)Cc2cccn2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
The InChIKey is HGKYQLLIBJQNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-22-10-4-5-14(22)12-17(23)20-21-18(26)19-9-8-13-6-7-15(24-2)16(11-13)25-3/h4-7,10-11H,8-9,12H2,1-3H3,(H,20,23)(H2,19,21,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea has a molecular weight of 376.48 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-methylpyrrol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 2210583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).