4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide

C24H25N5OS — CID 59807232

IUPAC4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1
InChIInChI=1S/C24H25N5OS/c1-16-12-17(2)19-14-18(15-25)23(26-21(19)13-16)28-8-10-29(11-9-28)24(31)27-20-6-4-5-7-22(20)30-3/h4-7,12-14H,8-11H2,1-3H3,(H,27,31)
InChIKeyKXEYVGSNMJNAND-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.25
Rot. Bonds3

About 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide

4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 59807232) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID59807232
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1
InChIInChI=1S/C24H25N5OS/c1-16-12-17(2)19-14-18(15-25)23(26-21(19)13-16)28-8-10-29(11-9-28)24(31)27-20-6-4-5-7-22(20)30-3/h4-7,12-14H,8-11H2,1-3H3,(H,27,31)
InChIKeyKXEYVGSNMJNAND-UHFFFAOYSA-N
XLogP4.25
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carbothioamide
CID 1451623
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-5,7-dimethylquinoline-3-carbonitrile
CID 46904958
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2-chlorophenyl)thiourea;4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide;4-(3-cyano-6-propylquinolin-2-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide;methane
CID 157185134
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
N-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171497
1-(2-cyano-4,5-dimethoxyphenyl)-3-(2-methoxyphenyl)thiourea
CID 1481151
4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide
CID 46251263
4-(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)-N-phenyl-1,4-diazepane-1-carbothioamide
CID 7390320
2-(3-cyano-5,7-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 1450272
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
methyl 6-methoxy-5-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-2-methylpyridine-3-carboxylate
CID 54456522

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 59807232) is 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1NC(=S)N1CCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1.
What is the InChIKey of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is KXEYVGSNMJNAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16-12-17(2)19-14-18(15-25)23(26-21(19)13-16)28-8-10-29(11-9-28)24(31)27-20-6-4-5-7-22(20)30-3/h4-7,12-14H,8-11H2,1-3H3,(H,27,31).
What are the key properties of 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 431.57 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-5,7-dimethylquinolin-2-yl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 59807232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).