1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea

C20H21N3S — CID 23732072

IUPAC1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea
SMILESCCc1cccc(CC)c1NC(=S)Nc1cccc2cccnc12
InChIInChI=1S/C20H21N3S/c1-3-14-8-5-9-15(4-2)18(14)23-20(24)22-17-12-6-10-16-11-7-13-21-19(16)17/h5-13H,3-4H2,1-2H3,(H2,22,23,24)
InChIKeyBALBEWMIZGYUKE-UHFFFAOYSA-N
MW335.48 g/mol
LogP5.17
Rot. Bonds4

About 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea

1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea (PubChem CID 23732072) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea
PubChem CID23732072
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea
SMILESCCc1cccc(CC)c1NC(=S)Nc1cccc2cccnc12
InChIInChI=1S/C20H21N3S/c1-3-14-8-5-9-15(4-2)18(14)23-20(24)22-17-12-6-10-16-11-7-13-21-19(16)17/h5-13H,3-4H2,1-2H3,(H2,22,23,24)
InChIKeyBALBEWMIZGYUKE-UHFFFAOYSA-N
XLogP5.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-diethylphenyl)-2-(quinolin-8-ylamino)acetamide
CID 109008069
2-N-(2,6-diethylphenyl)-1-N-quinolin-8-ylbenzene-1,2-diamine
CID 132526899
N-(2,6-diethylphenyl)-2-(quinolin-8-ylamino)pyrimidine-5-carboxamide
CID 109268108
1-propyl-3-quinolin-8-ylurea
CID 13078451
1-benzyl-3-quinolin-8-ylthiourea
CID 8655123
3-(2-ethylanilino)-N-quinolin-8-ylpropanamide
CID 109036237
N-quinolin-8-ylhex-3-enamide
CID 151663814
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
4-methoxy-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 952487
1,3-bis(2-ethylphenyl)thiourea
CID 3034485

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea (CID 23732072) is 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea is CCc1cccc(CC)c1NC(=S)Nc1cccc2cccnc12.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea?
The InChIKey is BALBEWMIZGYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c1-3-14-8-5-9-15(4-2)18(14)23-20(24)22-17-12-6-10-16-11-7-13-21-19(16)17/h5-13H,3-4H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea?
1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea has a molecular weight of 335.48 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-quinolin-8-ylthiourea is sourced from PubChem (CID 23732072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).