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

C21H31N3OS — CID 3218727

IUPACN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
SMILESCc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1C
InChIInChI=1S/C21H31N3OS/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/h6-7,10,17-18H,3-5,8-9,11-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyTZOLQZAODOPOMC-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.16
Rot. Bonds3

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

N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide (PubChem CID 3218727) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
PubChem CID3218727
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC NameN-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
SMILESCc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1C
InChIInChI=1S/C21H31N3OS/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/h6-7,10,17-18H,3-5,8-9,11-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyTZOLQZAODOPOMC-UHFFFAOYSA-N
XLogP4.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 54.16
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-(2,3-dimethylanilino)-2-oxoethyl]piperidin-4-yl]cyclohexanecarboxamide
CID 3220746
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]benzamide
CID 3218722
1-N-cyclohexyl-4-N-(2,3-dimethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146152
N-[1-(2-methylbenzoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 51096408
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
1-N-cyclohexyl-4-N-(2-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109146141
N-[1-(2-methylbenzoyl)piperidin-4-yl]cyclobutanecarboxamide
CID 110820253
N-[1-(3-methylbenzoyl)piperidin-4-yl]cyclopentanecarboxamide
CID 110820278
4-[butan-2-yl(methyl)amino]-N-(2,3-dimethylphenyl)piperidine-1-carbothioamide
CID 3482051
1-(2,3-dimethylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 6470893
1-(cyclohexanecarbonyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 113006064

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide (CID 3218727) is N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide is Cc1cccc(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1C.
What is the InChIKey of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is TZOLQZAODOPOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/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/h6-7,10,17-18H,3-5,8-9,11-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
N-[1-[(2,3-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide has a molecular weight of 373.57 g/mol, XLogP of 4.16, 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]cyclohexanecarboxamide is sourced from PubChem (CID 3218727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).