N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide

C21H31N3OS — CID 3218600

IUPACN-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H31N3OS/c1-15-8-9-16(2)19(14-15)23-21(26)24-12-10-18(11-13-24)22-20(25)17-6-4-3-5-7-17/h8-9,14,17-18H,3-7,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyHKRKUFPPJQROKP-UHFFFAOYSA-N
MW373.57 g/mol
LogP4.16
Rot. Bonds3

About N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide

N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide (PubChem CID 3218600) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
PubChem CID3218600
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC NameN-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H31N3OS/c1-15-8-9-16(2)19(14-15)23-21(26)24-12-10-18(11-13-24)22-20(25)17-6-4-3-5-7-17/h8-9,14,17-18H,3-7,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyHKRKUFPPJQROKP-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide (CID 3218600) is N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide is Cc1ccc(C)c(NC(=S)N2CCC(NC(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
The InChIKey is HKRKUFPPJQROKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-15-8-9-16(2)19(14-15)23-21(26)24-12-10-18(11-13-24)22-20(25)17-6-4-3-5-7-17/h8-9,14,17-18H,3-7,10-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide?
N-[1-[(2,5-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-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3218600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).