1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea

C17H27N3OS — CID 100738954

IUPAC1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESCOc1cccc(NC(=S)NCCCN2CCC[C@@H](C)C2)c1
InChIInChI=1S/C17H27N3OS/c1-14-6-4-10-20(13-14)11-5-9-18-17(22)19-15-7-3-8-16(12-15)21-2/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyCHZIOKDGTTXSCT-CQSZACIVSA-N
MW321.49 g/mol
LogP3.10
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea

1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea (PubChem CID 100738954) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
PubChem CID100738954
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
SMILESCOc1cccc(NC(=S)NCCCN2CCC[C@@H](C)C2)c1
InChIInChI=1S/C17H27N3OS/c1-14-6-4-10-20(13-14)11-5-9-18-17(22)19-15-7-3-8-16(12-15)21-2/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyCHZIOKDGTTXSCT-CQSZACIVSA-N
XLogP3.10
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxyphenyl)-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111056904
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111249434
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
1-[4-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]butyl]-3-(3-methoxyphenyl)urea
CID 22393472

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea (CID 100738954) is 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea is COc1cccc(NC(=S)NCCCN2CCC[C@@H](C)C2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
The InChIKey is CHZIOKDGTTXSCT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-14-6-4-10-20(13-14)11-5-9-18-17(22)19-15-7-3-8-16(12-15)21-2/h3,7-8,12,14H,4-6,9-11,13H2,1-2H3,(H2,18,19,22)/t14-/m1/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea?
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea has a molecular weight of 321.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100738954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).