N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide

C16H21N3O2S — CID 6539216

IUPACN-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide
SMILESCOc1ccc(NC(=S)CCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-14-7-6-13(11-15(14)21-2)18-16(22)5-3-4-9-19-10-8-17-12-19/h6-8,10-12H,3-5,9H2,1-2H3,(H,18,22)
InChIKeyLFIQBVJUXQPZQA-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.51
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide

N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide (PubChem CID 6539216) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide
PubChem CID6539216
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide
SMILESCOc1ccc(NC(=S)CCCCn2ccnc2)cc1OC
InChIInChI=1S/C16H21N3O2S/c1-20-14-7-6-13(11-15(14)21-2)18-16(22)5-3-4-9-19-10-8-17-12-19/h6-8,10-12H,3-5,9H2,1-2H3,(H,18,22)
InChIKeyLFIQBVJUXQPZQA-UHFFFAOYSA-N
XLogP3.51
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
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

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
1-[3-Methoxy-4-(2-piperazin-1-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137650020
1-[4-[4-(Dimethylamino)butoxy]-3-methoxyphenyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(1-methylpiperidin-4-yl)urea
CID 166631429
N-(1,3-benzodioxol-5-yl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 710260

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide (CID 6539216) is N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide is COc1ccc(NC(=S)CCCCn2ccnc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide?
The InChIKey is LFIQBVJUXQPZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-20-14-7-6-13(11-15(14)21-2)18-16(22)5-3-4-9-19-10-8-17-12-19/h6-8,10-12H,3-5,9H2,1-2H3,(H,18,22).
What are the key properties of N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide?
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide has a molecular weight of 319.43 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanethioamide is sourced from PubChem (CID 6539216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).