1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea

C24H21N5OS — CID 24651612

IUPAC1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
SMILESCc1cccc(C)c1NC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C24H21N5OS/c1-15-6-5-7-16(2)22(15)27-24(31)29-28-23(30)19-14-21(17-10-12-25-13-11-17)26-20-9-4-3-8-18(19)20/h3-14H,1-2H3,(H,28,30)(H2,27,29,31)
InChIKeyQGQGGEKGYSNMMK-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.55
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea

1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea (PubChem CID 24651612) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
PubChem CID24651612
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea
SMILESCc1cccc(C)c1NC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C24H21N5OS/c1-15-6-5-7-16(2)22(15)27-24(31)29-28-23(30)19-14-21(17-10-12-25-13-11-17)26-20-9-4-3-8-18(19)20/h3-14H,1-2H3,(H,28,30)(H2,27,29,31)
InChIKeyQGQGGEKGYSNMMK-UHFFFAOYSA-N
XLogP4.55
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 2463363
1-phenyl-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 1354577
1-methyl-3-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiourea
CID 4501252
1-(4-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 3005269
N'-[4-(dimethylamino)benzoyl]-2-pyridin-4-ylquinoline-4-carbohydrazide
CID 25394120
N-(2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 769490
N-(1H-pyrazol-5-yl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 167753556
methyl 4-methyl-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]benzoate
CID 26198220
N-benzyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 757748
1-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-3-propan-2-ylthiourea
CID 7940652
ethyl 4-[[(2-pyridin-3-ylquinoline-4-carbonyl)amino]carbamothioylamino]benzoate
CID 1297375
N-[(4-hydroxyphenyl)methyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 46539313

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea (CID 24651612) is 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea is Cc1cccc(C)c1NC(=S)NNC(=O)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea?
The InChIKey is QGQGGEKGYSNMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-15-6-5-7-16(2)22(15)27-24(31)29-28-23(30)19-14-21(17-10-12-25-13-11-17)26-20-9-4-3-8-18(19)20/h3-14H,1-2H3,(H,28,30)(H2,27,29,31).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea?
1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea has a molecular weight of 427.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiourea is sourced from PubChem (CID 24651612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).