2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

C22H27N3OS — CID 1288502

IUPAC2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C22H27N3OS/c1-16-6-11-20(17(2)14-16)21(26)24-22(27)23-19-9-7-18(8-10-19)15-25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,23,24,26,27)
InChIKeyJXSYVEMDOJHZNA-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.42
Rot. Bonds4

About 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 1288502) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID1288502
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c(C)c1
InChIInChI=1S/C22H27N3OS/c1-16-6-11-20(17(2)14-16)21(26)24-22(27)23-19-9-7-18(8-10-19)15-25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,23,24,26,27)
InChIKeyJXSYVEMDOJHZNA-UHFFFAOYSA-N
XLogP4.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.42
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

Tenovin-1
CID 1013376
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
Nsc158383
CID 292556
N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 728738
Tenovin-6
CID 24772043
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-[(4-phenylpiperazin-1-yl)carbonothioyl]benzamide
CID 886842
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
N-(((1,1'-Biphenyl)-4-ylamino)thioxomethyl)benzamide
CID 3034180
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]thiourea
CID 5329885
Tenovin 6 Hydrochloride
CID 49871498
N-{2,2,2-Trichloro-1-[3-(2,4-dimethyl-phenyl)-thioureido]-ethyl}-benzamide
CID 3090814

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (CID 1288502) is 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(CN3CCCCC3)cc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is JXSYVEMDOJHZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-16-6-11-20(17(2)14-16)21(26)24-22(27)23-19-9-7-18(8-10-19)15-25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 381.55 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1288502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).