N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide

C25H21ClN4OS — CID 54599701

IUPACN-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide
SMILESCC1CCCc2c1nc(NC(=S)NC(=O)c1ccccc1)c(C#N)c2-c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN4OS/c1-15-6-5-9-19-21(16-10-12-18(26)13-11-16)20(14-27)23(28-22(15)19)29-25(32)30-24(31)17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9H2,1H3,(H2,28,29,30,31,32)
InChIKeyISAXHYRASTZJMI-UHFFFAOYSA-N
MW460.99 g/mol
LogP5.84
Rot. Bonds3

About N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide

N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide (PubChem CID 54599701) has the molecular formula C25H21ClN4OS and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide
PubChem CID54599701
Molecular FormulaC25H21ClN4OS
Molecular Weight460.99 g/mol
Exact Mass460.11
IUPAC NameN-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide
SMILESCC1CCCc2c1nc(NC(=S)NC(=O)c1ccccc1)c(C#N)c2-c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN4OS/c1-15-6-5-9-19-21(16-10-12-18(26)13-11-16)20(14-27)23(28-22(15)19)29-25(32)30-24(31)17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9H2,1H3,(H2,28,29,30,31,32)
InChIKeyISAXHYRASTZJMI-UHFFFAOYSA-N
XLogP5.84
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.99
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide (CID 54599701) is N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide is CC1CCCc2c1nc(NC(=S)NC(=O)c1ccccc1)c(C#N)c2-c1ccc(Cl)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide?
The InChIKey is ISAXHYRASTZJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4OS/c1-15-6-5-9-19-21(16-10-12-18(26)13-11-16)20(14-27)23(28-22(15)19)29-25(32)30-24(31)17-7-3-2-4-8-17/h2-4,7-8,10-13,15H,5-6,9H2,1H3,(H2,28,29,30,31,32).
What are the key properties of N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide?
N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide has a molecular weight of 460.99 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)-3-cyano-8-methyl-5,6,7,8-tetrahydroquinolin-2-yl]carbamothioyl]benzamide is sourced from PubChem (CID 54599701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).