1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea

C22H24N4O2S — CID 22306063

IUPAC1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCCN(NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)C(N)=S
InChIInChI=1S/C22H24N4O2S/c1-4-26(22(23)29)25-21(27)18-13-20(24-19-11-6-5-10-17(18)19)15-8-7-9-16(12-15)28-14(2)3/h5-14H,4H2,1-3H3,(H2,23,29)(H,25,27)
InChIKeyIIGJLPQQDWPCHO-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.90
Rot. Bonds5

About 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea

1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea (PubChem CID 22306063) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea
PubChem CID22306063
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea
SMILESCCN(NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)C(N)=S
InChIInChI=1S/C22H24N4O2S/c1-4-26(22(23)29)25-21(27)18-13-20(24-19-11-6-5-10-17(18)19)15-8-7-9-16(12-15)28-14(2)3/h5-14H,4H2,1-3H3,(H2,23,29)(H,25,27)
InChIKeyIIGJLPQQDWPCHO-UHFFFAOYSA-N
XLogP3.90
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
CID 22301212
1-ethyl-1-[(2-propylquinoline-4-carbonyl)amino]thiourea
CID 22301211
2-(3-propan-2-yloxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 2220820
2-(3-propan-2-yloxyphenyl)-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1261936
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 5082974
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148811
N-[(4-propan-2-yloxyphenyl)methyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 50798269
ethyl 6-methyl-2-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3630152
1-(3-chlorophenyl)-1-[[2-(3-methoxyphenyl)quinoline-4-carbonyl]amino]urea
CID 22305850
N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 4197560
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
CID 19955653

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea?
The IUPAC name of 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea (CID 22306063) is 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea is CCN(NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12)C(N)=S.
What is the InChIKey of 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea?
The InChIKey is IIGJLPQQDWPCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-26(22(23)29)25-21(27)18-13-20(24-19-11-6-5-10-17(18)19)15-8-7-9-16(12-15)28-14(2)3/h5-14H,4H2,1-3H3,(H2,23,29)(H,25,27).
What are the key properties of 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea?
1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea has a molecular weight of 408.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea is sourced from PubChem (CID 22306063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).