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

C22H27N3OS — CID 43814172

IUPACN-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H27N3OS/c1-15-4-7-18(8-5-15)21(26)23-19-10-12-25(13-11-19)22(27)24-20-9-6-16(2)17(3)14-20/h4-9,14,19H,10-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUHAJABOUVLWALW-UHFFFAOYSA-N
MW381.55 g/mol
LogP4.20
Rot. Bonds3

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

N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide (PubChem CID 43814172) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
PubChem CID43814172
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H27N3OS/c1-15-4-7-18(8-5-15)21(26)23-19-10-12-25(13-11-19)22(27)24-20-9-6-16(2)17(3)14-20/h4-9,14,19H,10-13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUHAJABOUVLWALW-UHFFFAOYSA-N
XLogP4.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.20
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-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]furan-2-carboxamide
CID 3218735
1-(1-benzoylpiperidin-4-yl)-3-(3,4-dimethylphenyl)thiourea
CID 92519816
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]-4-methylbenzamide
CID 108549110
N-[1-(2-chloroacetyl)piperidin-4-yl]-4-methylbenzamide
CID 108559266
4-[[1-(4-methylbenzoyl)piperidin-4-yl]carbamoyl]benzoic acid
CID 119183945
N-[(1S)-2-(cyclopropylamino)-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93200508
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559241
N-(1-iodopiperidin-4-yl)-4-methylbenzamide
CID 148698295
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218722
4-methoxy-N-[1-[(2-methylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218707
4-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]benzamide
CID 108549141

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide (CID 43814172) is N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CCN(C(=S)Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide?
The InChIKey is UHAJABOUVLWALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-15-4-7-18(8-5-15)21(26)23-19-10-12-25(13-11-19)22(27)24-20-9-6-16(2)17(3)14-20/h4-9,14,19H,10-13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide?
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide has a molecular weight of 381.55 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide is sourced from PubChem (CID 43814172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).