N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide

C22H30N4S — CID 108781210

IUPACN-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide
SMILESCc1cc(N2CCN(C(=S)NC3CCCCC3)CC2)nc2c(C)cccc12
InChIInChI=1S/C22H30N4S/c1-16-7-6-10-19-17(2)15-20(24-21(16)19)25-11-13-26(14-12-25)22(27)23-18-8-4-3-5-9-18/h6-7,10,15,18H,3-5,8-9,11-14H2,1-2H3,(H,23,27)
InChIKeyFKEQIWLOZCUWMY-UHFFFAOYSA-N
MW382.58 g/mol
LogP4.18
Rot. Bonds2

About N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide

N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide (PubChem CID 108781210) has the molecular formula C22H30N4S and a molecular weight of 382.58 g/mol. Its IUPAC name is N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide
PubChem CID108781210
Molecular FormulaC22H30N4S
Molecular Weight382.58 g/mol
Exact Mass382.22
IUPAC NameN-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide
SMILESCc1cc(N2CCN(C(=S)NC3CCCCC3)CC2)nc2c(C)cccc12
InChIInChI=1S/C22H30N4S/c1-16-7-6-10-19-17(2)15-20(24-21(16)19)25-11-13-26(14-12-25)22(27)23-18-8-4-3-5-9-18/h6-7,10,15,18H,3-5,8-9,11-14H2,1-2H3,(H,23,27)
InChIKeyFKEQIWLOZCUWMY-UHFFFAOYSA-N
XLogP4.18
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.58
LogP ≤ 54.18
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-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide (CID 108781210) is N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide is Cc1cc(N2CCN(C(=S)NC3CCCCC3)CC2)nc2c(C)cccc12.
What is the InChIKey of N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide?
The InChIKey is FKEQIWLOZCUWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4S/c1-16-7-6-10-19-17(2)15-20(24-21(16)19)25-11-13-26(14-12-25)22(27)23-18-8-4-3-5-9-18/h6-7,10,15,18H,3-5,8-9,11-14H2,1-2H3,(H,23,27).
What are the key properties of N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide?
N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide has a molecular weight of 382.58 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4,8-dimethylquinolin-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 108781210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).