N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide

C18H25N3OS — CID 2222168

IUPACN-(4-cyclohexylpiperazine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C18H25N3OS/c22-17(15-7-3-1-4-8-15)19-18(23)21-13-11-20(12-14-21)16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,22,23)
InChIKeyVNLJKDIKAVYCCM-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.65
Rot. Bonds2

About N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide

N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide (PubChem CID 2222168) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound NameN-(4-cyclohexylpiperazine-1-carbothioyl)benzamide
PubChem CID2222168
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC NameN-(4-cyclohexylpiperazine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1
InChIInChI=1S/C18H25N3OS/c22-17(15-7-3-1-4-8-15)19-18(23)21-13-11-20(12-14-21)16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,22,23)
InChIKeyVNLJKDIKAVYCCM-UHFFFAOYSA-N
XLogP2.65
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-cyclohexylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide (CID 2222168) is N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCN(C2CCCCC2)CC1)c1ccccc1.
What is the InChIKey of N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide?
The InChIKey is VNLJKDIKAVYCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c22-17(15-7-3-1-4-8-15)19-18(23)21-13-11-20(12-14-21)16-9-5-2-6-10-16/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,22,23).
What are the key properties of N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide?
N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide has a molecular weight of 331.48 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 2222168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).