1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea

C23H26N4O2S — CID 22301212

IUPAC1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
SMILESCCCCOc1cccc(-c2cc(C(=O)NN(CC)C(N)=S)c3ccccc3n2)c1
InChIInChI=1S/C23H26N4O2S/c1-3-5-13-29-17-10-8-9-16(14-17)21-15-19(18-11-6-7-12-20(18)25-21)22(28)26-27(4-2)23(24)30/h6-12,14-15H,3-5,13H2,1-2H3,(H2,24,30)(H,26,28)
InChIKeyOYBXZWHSGRNEIO-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.29
Rot. Bonds7

About 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea

1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea (PubChem CID 22301212) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea.

Molecular Properties

Compound Name1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
PubChem CID22301212
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
SMILESCCCCOc1cccc(-c2cc(C(=O)NN(CC)C(N)=S)c3ccccc3n2)c1
InChIInChI=1S/C23H26N4O2S/c1-3-5-13-29-17-10-8-9-16(14-17)21-15-19(18-11-6-7-12-20(18)25-21)22(28)26-27(4-2)23(24)30/h6-12,14-15H,3-5,13H2,1-2H3,(H2,24,30)(H,26,28)
InChIKeyOYBXZWHSGRNEIO-UHFFFAOYSA-N
XLogP4.29
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea
CID 22306063
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
1-ethyl-1-[(2-propylquinoline-4-carbonyl)amino]thiourea
CID 22301211
2-(3-butoxyphenyl)-N-pyridin-3-ylquinoline-4-carboxamide
CID 56692982
2-(3-propoxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 5103750
2-(3-butoxyphenyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6873333
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 5082974
N-hexyl-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4540547
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
CID 19955653
1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
CID 11838247
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049590
N-(4-methoxy-2-nitrophenyl)-2-(3-propoxyphenyl)quinoline-4-carboxamide
CID 3304811

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea?
The IUPAC name of 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea (CID 22301212) is 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea.
What is the SMILES notation for 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea?
The canonical SMILES for 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea is CCCCOc1cccc(-c2cc(C(=O)NN(CC)C(N)=S)c3ccccc3n2)c1.
What is the InChIKey of 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea?
The InChIKey is OYBXZWHSGRNEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-3-5-13-29-17-10-8-9-16(14-17)21-15-19(18-11-6-7-12-20(18)25-21)22(28)26-27(4-2)23(24)30/h6-12,14-15H,3-5,13H2,1-2H3,(H2,24,30)(H,26,28).
What are the key properties of 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea?
1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea has a molecular weight of 422.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea is sourced from PubChem (CID 22301212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).