N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide

C23H26Cl2N4S — CID 57453067

IUPACN-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide
SMILESCC1C(C(=S)NN2CCCCCC2)=NN(c2ccccc2Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N4S/c1-16-21(23(30)27-28-14-6-2-3-7-15-28)26-29(20-9-5-4-8-19(20)25)22(16)17-10-12-18(24)13-11-17/h4-5,8-13,16,22H,2-3,6-7,14-15H2,1H3,(H,27,30)
InChIKeyMJRKUISBXSLEEZ-UHFFFAOYSA-N
MW461.46 g/mol
LogP6.25
Rot. Bonds4

About N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide

N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide (PubChem CID 57453067) has the molecular formula C23H26Cl2N4S and a molecular weight of 461.46 g/mol. Its IUPAC name is N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide
PubChem CID57453067
Molecular FormulaC23H26Cl2N4S
Molecular Weight461.46 g/mol
Exact Mass460.13
IUPAC NameN-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide
SMILESCC1C(C(=S)NN2CCCCCC2)=NN(c2ccccc2Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C23H26Cl2N4S/c1-16-21(23(30)27-28-14-6-2-3-7-15-28)26-29(20-9-5-4-8-19(20)25)22(16)17-10-12-18(24)13-11-17/h4-5,8-13,16,22H,2-3,6-7,14-15H2,1H3,(H,27,30)
InChIKeyMJRKUISBXSLEEZ-UHFFFAOYSA-N
XLogP6.25
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 56.25
H-Bond Donors ≤ 51
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-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide?
The IUPAC name of N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide (CID 57453067) is N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide.
What is the SMILES notation for N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide?
The canonical SMILES for N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide is CC1C(C(=S)NN2CCCCCC2)=NN(c2ccccc2Cl)C1c1ccc(Cl)cc1.
What is the InChIKey of N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide?
The InChIKey is MJRKUISBXSLEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4S/c1-16-21(23(30)27-28-14-6-2-3-7-15-28)26-29(20-9-5-4-8-19(20)25)22(16)17-10-12-18(24)13-11-17/h4-5,8-13,16,22H,2-3,6-7,14-15H2,1H3,(H,27,30).
What are the key properties of N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide?
N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide has a molecular weight of 461.46 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbothioamide is sourced from PubChem (CID 57453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).