1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea

C14H20N2OS — CID 17279719

IUPAC1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H20N2OS/c1-5-14(3,4)16-13(18)15-12-8-6-11(7-9-12)10(2)17/h6-9H,5H2,1-4H3,(H2,15,16,18)
InChIKeyKHEOPIZAMKMTBQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea

1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea (PubChem CID 17279719) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
PubChem CID17279719
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H20N2OS/c1-5-14(3,4)16-13(18)15-12-8-6-11(7-9-12)10(2)17/h6-9H,5H2,1-4H3,(H2,15,16,18)
InChIKeyKHEOPIZAMKMTBQ-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.36
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-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18230092
1-(4-acetylphenyl)-3-[(3S)-1-[(4-acetylphenyl)carbamothioylamino]pentan-3-yl]thiourea
CID 40857563
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
3-(4-acetylphenyl)-1,1-diethylthiourea
CID 19652941
N'-(4-acetylphenyl)-N-ethyloxamide
CID 108514755
N-(4-acetylphenyl)-N'-tert-butyloxamide
CID 108506817
N-(4-acetylphenyl)-2-(diethylamino)-2-sulfanylideneacetamide
CID 3329908
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea (CID 17279719) is 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is KHEOPIZAMKMTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-5-14(3,4)16-13(18)15-12-8-6-11(7-9-12)10(2)17/h6-9H,5H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea?
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 264.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 17279719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).