N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide

C21H25N3OS — CID 3218722

IUPACN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
SMILESCc1cccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C21H25N3OS/c1-15-7-6-10-19(16(15)2)23-21(26)24-13-11-18(12-14-24)22-20(25)17-8-4-3-5-9-17/h3-10,18H,11-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXDNIEQVLNGPUNB-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.89
Rot. Bonds3

About N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide

N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide (PubChem CID 3218722) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
PubChem CID3218722
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC NameN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
SMILESCc1cccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)c1C
InChIInChI=1S/C21H25N3OS/c1-15-7-6-10-19(16(15)2)23-21(26)24-13-11-18(12-14-24)22-20(25)17-8-4-3-5-9-17/h3-10,18H,11-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXDNIEQVLNGPUNB-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
CID 3218727
4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218707
4-benzamido-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
CID 43814093
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218538
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-4-fluorobenzamide
CID 3218714
N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-3-methoxybenzamide
CID 43814150
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218527
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
4-benzamido-N-(3-methylphenyl)piperidine-1-carboxamide
CID 43814049

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide (CID 3218722) is N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide is Cc1cccc(NC(=S)N2CCC(NC(=O)c3ccccc3)CC2)c1C.
What is the InChIKey of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
The InChIKey is XDNIEQVLNGPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-15-7-6-10-19(16(15)2)23-21(26)24-13-11-18(12-14-24)22-20(25)17-8-4-3-5-9-17/h3-10,18H,11-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide?
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 3218722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).