N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide

C22H28N4OS — CID 100624395

IUPACN,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H28N4OS/c1-25(2)21(27)18-8-10-19(11-9-18)24-22(28)23-16-17-6-12-20(13-7-17)26-14-4-3-5-15-26/h6-13H,3-5,14-16H2,1-2H3,(H2,23,24,28)
InChIKeyJRHQHWQQDWZWCP-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.87
Rot. Bonds5

About N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide

N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide (PubChem CID 100624395) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
PubChem CID100624395
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C22H28N4OS/c1-25(2)21(27)18-8-10-19(11-9-18)24-22(28)23-16-17-6-12-20(13-7-17)26-14-4-3-5-15-26/h6-13H,3-5,14-16H2,1-2H3,(H2,23,24,28)
InChIKeyJRHQHWQQDWZWCP-UHFFFAOYSA-N
XLogP3.87
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
CID 100624677
N-(4-ethylphenyl)-4-piperidin-1-ylbenzamide
CID 53282362
1-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100640908
4-(cyclohexanecarbonylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17231493

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide (CID 100624395) is N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide is CN(C)C(=O)c1ccc(NC(=S)NCc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide?
The InChIKey is JRHQHWQQDWZWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-25(2)21(27)18-8-10-19(11-9-18)24-22(28)23-16-17-6-12-20(13-7-17)26-14-4-3-5-15-26/h6-13H,3-5,14-16H2,1-2H3,(H2,23,24,28).
What are the key properties of N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide?
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide has a molecular weight of 396.56 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide is sourced from PubChem (CID 100624395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).