N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide

C21H21ClN4S — CID 11749848

IUPACN-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H21ClN4S/c22-17-6-7-18-19(14-17)23-9-8-20(18)25-10-12-26(13-11-25)21(27)24-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,24,27)
InChIKeyZWPFOQMPRQZAOR-UHFFFAOYSA-N
MW396.95 g/mol
LogP4.08
Rot. Bonds3

About N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide

N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide (PubChem CID 11749848) has the molecular formula C21H21ClN4S and a molecular weight of 396.95 g/mol. Its IUPAC name is N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide
PubChem CID11749848
Molecular FormulaC21H21ClN4S
Molecular Weight396.95 g/mol
Exact Mass396.12
IUPAC NameN-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C21H21ClN4S/c22-17-6-7-18-19(14-17)23-9-8-20(18)25-10-12-26(13-11-25)21(27)24-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,24,27)
InChIKeyZWPFOQMPRQZAOR-UHFFFAOYSA-N
XLogP4.08
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 54.08
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-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide (CID 11749848) is N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide is S=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide?
The InChIKey is ZWPFOQMPRQZAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4S/c22-17-6-7-18-19(14-17)23-9-8-20(18)25-10-12-26(13-11-25)21(27)24-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,24,27).
What are the key properties of N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide?
N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide has a molecular weight of 396.95 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(7-chloroquinolin-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 11749848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).