4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide

C16H23N3OS — CID 107164094

IUPAC4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
SMILESCN1CCC(C)(CNC(=O)c2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H23N3OS/c1-16(7-9-19(2)10-8-16)11-18-15(20)13-5-3-12(4-6-13)14(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyHOLYIFJVDJFNCO-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.78
Rot. Bonds4

About 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide

4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide (PubChem CID 107164094) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
PubChem CID107164094
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
SMILESCN1CCC(C)(CNC(=O)c2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H23N3OS/c1-16(7-9-19(2)10-8-16)11-18-15(20)13-5-3-12(4-6-13)14(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)(H,18,20)
InChIKeyHOLYIFJVDJFNCO-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.78
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

5-[(1,4-dimethylpiperidin-4-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 107164989
2,4-diamino-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162906
3-amino-5-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162922
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluorobenzamide
CID 107162855
2-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-6-methylpyridine-4-carboxamide
CID 107165134
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 107162900
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2H-triazole-4-carboxamide
CID 113364724
2-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-5-fluorobenzamide
CID 107162857
2-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-6-methylbenzamide
CID 107162850
5-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-fluorobenzamide
CID 107162875
5-amino-2-bromo-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide
CID 107162859
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 107164095

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide (CID 107164094) is 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide is CN1CCC(C)(CNC(=O)c2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide?
The InChIKey is HOLYIFJVDJFNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-16(7-9-19(2)10-8-16)11-18-15(20)13-5-3-12(4-6-13)14(17)21/h3-6H,7-11H2,1-2H3,(H2,17,21)(H,18,20).
What are the key properties of 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide?
4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide has a molecular weight of 305.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 107164094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).