(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea

C12H15N3OS — CID 169358597

IUPAC(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea
SMILESCC(=O)N1CCCc2ccc(NC(N)=S)cc21
InChIInChI=1S/C12H15N3OS/c1-8(16)15-6-2-3-9-4-5-10(7-11(9)15)14-12(13)17/h4-5,7H,2-3,6H2,1H3,(H3,13,14,17)
InChIKeyVKDDWCOWXMSBML-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.64
Rot. Bonds1

About (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea

(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea (PubChem CID 169358597) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea.

Molecular Properties

Compound Name(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea
PubChem CID169358597
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea
SMILESCC(=O)N1CCCc2ccc(NC(N)=S)cc21
InChIInChI=1S/C12H15N3OS/c1-8(16)15-6-2-3-9-4-5-10(7-11(9)15)14-12(13)17/h4-5,7H,2-3,6H2,1H3,(H3,13,14,17)
InChIKeyVKDDWCOWXMSBML-UHFFFAOYSA-N
XLogP1.64
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.64
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

[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-7-yl]thiourea
CID 169359260
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3,4-dimethoxybenzamide
CID 7586153
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3,5-dimethylbenzamide
CID 7586167
1-[2-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)amino]-2-oxoacetyl]piperidine-4-carboxamide
CID 7586451
N'-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N-(3-fluorophenyl)oxamide
CID 7586378
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-chlorobenzamide
CID 7527150
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 7517220
N'-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N-cyclohexyloxamide
CID 7586298
N'-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N-butyloxamide
CID 7586301
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-N'-(2-methylphenyl)oxamide
CID 7586388
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3-fluorobenzamide
CID 7527164
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3-amino-1-methylpyrazole-4-carboxamide
CID 166289148

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea?
The IUPAC name of (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea (CID 169358597) is (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea.
What is the SMILES notation for (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea?
The canonical SMILES for (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea is CC(=O)N1CCCc2ccc(NC(N)=S)cc21.
What is the InChIKey of (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea?
The InChIKey is VKDDWCOWXMSBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(16)15-6-2-3-9-4-5-10(7-11(9)15)14-12(13)17/h4-5,7H,2-3,6H2,1H3,(H3,13,14,17).
What are the key properties of (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea?
(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea is sourced from PubChem (CID 169358597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).