1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

C16H24Cl2N3S+ — CID 7317468

IUPAC1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH2+]1
InChIInChI=1S/C16H23Cl2N3S/c1-15(2)8-11(9-16(3,4)21-15)20-14(22)19-10-5-6-12(17)13(18)7-10/h5-7,11,21H,8-9H2,1-4H3,(H2,19,20,22)/p+1
InChIKeyJOSXSHDNNUJDIN-UHFFFAOYSA-O
MW361.36 g/mol
LogP3.56
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea

1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (PubChem CID 7317468) has the molecular formula C16H24Cl2N3S+ and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
PubChem CID7317468
Molecular FormulaC16H24Cl2N3S+
Molecular Weight361.36 g/mol
Exact Mass360.11
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH2+]1
InChIInChI=1S/C16H23Cl2N3S/c1-15(2)8-11(9-16(3,4)21-15)20-14(22)19-10-5-6-12(17)13(18)7-10/h5-7,11,21H,8-9H2,1-4H3,(H2,19,20,22)/p+1
InChIKeyJOSXSHDNNUJDIN-UHFFFAOYSA-O
XLogP3.56
TPSA40.67 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea (CID 7317468) is 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is CC1(C)CC(NC(=S)Nc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH2+]1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is JOSXSHDNNUJDIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23Cl2N3S/c1-15(2)8-11(9-16(3,4)21-15)20-14(22)19-10-5-6-12(17)13(18)7-10/h5-7,11,21H,8-9H2,1-4H3,(H2,19,20,22)/p+1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea?
1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 361.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 7317468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).