1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea

C19H31N3O2S — CID 100736521

IUPAC1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCN2C[C@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C19H31N3O2S/c1-14-10-15(2)13-22(12-14)9-5-8-20-19(25)21-16-6-7-17(23-3)18(11-16)24-4/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H2,20,21,25)/t14-,15+
InChIKeyOTLZASMVNSZFEP-GASCZTMLSA-N
MW365.54 g/mol
LogP3.36
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea (PubChem CID 100736521) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
PubChem CID100736521
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
SMILESCOc1ccc(NC(=S)NCCCN2C[C@H](C)C[C@H](C)C2)cc1OC
InChIInChI=1S/C19H31N3O2S/c1-14-10-15(2)13-22(12-14)9-5-8-20-19(25)21-16-6-7-17(23-3)18(11-16)24-4/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H2,20,21,25)/t14-,15+
InChIKeyOTLZASMVNSZFEP-GASCZTMLSA-N
XLogP3.36
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100737512
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
N-(3,4-dimethoxyphenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8930671
1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 3593529
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea (CID 100736521) is 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea is COc1ccc(NC(=S)NCCCN2C[C@H](C)C[C@H](C)C2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
The InChIKey is OTLZASMVNSZFEP-GASCZTMLSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-14-10-15(2)13-22(12-14)9-5-8-20-19(25)21-16-6-7-17(23-3)18(11-16)24-4/h6-7,11,14-15H,5,8-10,12-13H2,1-4H3,(H2,20,21,25)/t14-,15+.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea has a molecular weight of 365.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100736521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).