1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea

C16H25N3OS — CID 973113

IUPAC1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1
InChIInChI=1S/C16H25N3OS/c1-13-7-10-19(11-8-13)12-9-17-16(21)18-14-3-5-15(20-2)6-4-14/h3-6,13H,7-12H2,1-2H3,(H2,17,18,21)
InChIKeySGBRBNIUXHHEHT-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.71
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea

1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea (PubChem CID 973113) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea
PubChem CID973113
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1
InChIInChI=1S/C16H25N3OS/c1-13-7-10-19(11-8-13)12-9-17-16(21)18-14-3-5-15(20-2)6-4-14/h3-6,13H,7-12H2,1-2H3,(H2,17,18,21)
InChIKeySGBRBNIUXHHEHT-UHFFFAOYSA-N
XLogP2.71
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea (CID 973113) is 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea is COc1ccc(NC(=S)NCCN2CCC(C)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
The InChIKey is SGBRBNIUXHHEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-13-7-10-19(11-8-13)12-9-17-16(21)18-14-3-5-15(20-2)6-4-14/h3-6,13H,7-12H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea?
1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 973113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).