N-benzyl-4-cyclohexylpiperazine-1-carbothioamide

C18H27N3S — CID 1245477

IUPACN-benzyl-4-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H27N3S/c22-18(19-15-16-7-3-1-4-8-16)21-13-11-20(12-14-21)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)
InChIKeyKFWRBTXCOVPVHM-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.01
Rot. Bonds3

About N-benzyl-4-cyclohexylpiperazine-1-carbothioamide

N-benzyl-4-cyclohexylpiperazine-1-carbothioamide (PubChem CID 1245477) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is N-benzyl-4-cyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-cyclohexylpiperazine-1-carbothioamide
PubChem CID1245477
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC NameN-benzyl-4-cyclohexylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C18H27N3S/c22-18(19-15-16-7-3-1-4-8-16)21-13-11-20(12-14-21)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)
InChIKeyKFWRBTXCOVPVHM-UHFFFAOYSA-N
XLogP3.01
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-benzyl-4-cyclohexylpiperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-cyclohexylpiperazine-1-carbothioamide (CID 1245477) is N-benzyl-4-cyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-cyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-cyclohexylpiperazine-1-carbothioamide is S=C(NCc1ccccc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N-benzyl-4-cyclohexylpiperazine-1-carbothioamide?
The InChIKey is KFWRBTXCOVPVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3S/c22-18(19-15-16-7-3-1-4-8-16)21-13-11-20(12-14-21)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22).
What are the key properties of N-benzyl-4-cyclohexylpiperazine-1-carbothioamide?
N-benzyl-4-cyclohexylpiperazine-1-carbothioamide has a molecular weight of 317.50 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-cyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 1245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).