N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide

C19H27N3OS — CID 2408859

IUPACN-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C19H27N3OS/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,23,24)
InChIKeyNQCUXBCFPILAQU-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.79
Rot. Bonds3

About N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide

N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide (PubChem CID 2408859) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide
PubChem CID2408859
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)C1CCCCC1
InChIInChI=1S/C19H27N3OS/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,23,24)
InChIKeyNQCUXBCFPILAQU-UHFFFAOYSA-N
XLogP2.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
1-benzyl-N-cyclopentylpiperidine-4-carboxamide
CID 2186968
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
(4-benzylpiperazin-1-yl)-cyclohexylmethanimine
CID 63178264
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
2-amino-1-(4-benzylpiperazin-1-yl)ethanone;2-amino-1-piperidin-1-ylethanone
CID 143109994
(4-benzylpiperazin-1-yl)-(thian-3-yl)methanone
CID 110853087
N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide?
The IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide (CID 2408859) is N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide.
What is the SMILES notation for N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide?
The canonical SMILES for N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide is O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)C1CCCCC1.
What is the InChIKey of N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide?
The InChIKey is NQCUXBCFPILAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c23-18(17-9-5-2-6-10-17)20-19(24)22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,20,23,24).
What are the key properties of N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide?
N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide has a molecular weight of 345.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide is sourced from PubChem (CID 2408859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).