3-(4-acetylphenyl)-1,1-diethylthiourea

C13H18N2OS — CID 19652941

IUPAC3-(4-acetylphenyl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H18N2OS/c1-4-15(5-2)13(17)14-12-8-6-11(7-9-12)10(3)16/h6-9H,4-5H2,1-3H3,(H,14,17)
InChIKeyLLQRKOGIXWLKFR-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-acetylphenyl)-1,1-diethylthiourea

3-(4-acetylphenyl)-1,1-diethylthiourea (PubChem CID 19652941) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1,1-diethylthiourea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1,1-diethylthiourea
PubChem CID19652941
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-(4-acetylphenyl)-1,1-diethylthiourea
SMILESCCN(CC)C(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H18N2OS/c1-4-15(5-2)13(17)14-12-8-6-11(7-9-12)10(3)16/h6-9H,4-5H2,1-3H3,(H,14,17)
InChIKeyLLQRKOGIXWLKFR-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-(diethylamino)-2-sulfanylideneacetamide
CID 3329908
3-(4-acetylphenyl)-1,1-dipentylthiourea
CID 19653315
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea
CID 2370210
N-(4-acetylphenyl)-N'-[4-(diethylamino)phenyl]oxamide
CID 108514837
1-N-(4-acetylphenyl)-4-N,4-N-diethylcyclohexane-1,4-dicarboxamide
CID 109149468
4-[[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]amino]-N,N-diethylbenzamide
CID 9326771
3-(4-acetylphenyl)-1-ethyl-1-propan-2-ylurea
CID 61346463
methyl N-(4-acetylphenyl)carbamate;propane
CID 177246404
N-(4-acetylphenyl)acetamide;fluoromethane
CID 160517938
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1,1-diethylthiourea?
The IUPAC name of 3-(4-acetylphenyl)-1,1-diethylthiourea (CID 19652941) is 3-(4-acetylphenyl)-1,1-diethylthiourea.
What is the SMILES notation for 3-(4-acetylphenyl)-1,1-diethylthiourea?
The canonical SMILES for 3-(4-acetylphenyl)-1,1-diethylthiourea is CCN(CC)C(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1,1-diethylthiourea?
The InChIKey is LLQRKOGIXWLKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-4-15(5-2)13(17)14-12-8-6-11(7-9-12)10(3)16/h6-9H,4-5H2,1-3H3,(H,14,17).
What are the key properties of 3-(4-acetylphenyl)-1,1-diethylthiourea?
3-(4-acetylphenyl)-1,1-diethylthiourea has a molecular weight of 250.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1,1-diethylthiourea is sourced from PubChem (CID 19652941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).