1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea

C16H23N3OS — CID 4178428

IUPAC1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
SMILESCC(=O)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1
InChIInChI=1S/C16H23N3OS/c1-11-5-4-6-12(2)19(11)18-16(21)17-15-9-7-14(8-10-15)13(3)20/h7-12H,4-6H2,1-3H3,(H2,17,18,21)
InChIKeyDDGISPGPIZFLAY-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.35
Rot. Bonds3

About 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea

1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea (PubChem CID 4178428) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
PubChem CID4178428
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
SMILESCC(=O)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1
InChIInChI=1S/C16H23N3OS/c1-11-5-4-6-12(2)19(11)18-16(21)17-15-9-7-14(8-10-15)13(3)20/h7-12H,4-6H2,1-3H3,(H2,17,18,21)
InChIKeyDDGISPGPIZFLAY-UHFFFAOYSA-N
XLogP3.35
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 11928035
N-(4-acetylphenyl)cyclobutanecarboxamide
CID 877885
1-(3-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)urea
CID 71941783
1-(4-acetylphenyl)-3-morpholin-4-ylthiourea
CID 17282119
2-(4-acetylanilino)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 95152526
1-(2,6-dimethylpiperidin-1-yl)-3-(4-methoxyphenyl)urea
CID 47139552
4-[(2,6-dimethylpiperidin-1-yl)amino]benzoic acid
CID 83016312
N-(2,6-dimethylpiperidin-1-yl)-4-hydroxybenzamide
CID 78909911
1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
CID 53351041
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-methylthiourea
CID 799649

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea (CID 4178428) is 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea is CC(=O)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea?
The InChIKey is DDGISPGPIZFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-5-4-6-12(2)19(11)18-16(21)17-15-9-7-14(8-10-15)13(3)20/h7-12H,4-6H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea?
1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea has a molecular weight of 305.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea is sourced from PubChem (CID 4178428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).