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

C19H30N2OS — CID 19653315

IUPAC3-(4-acetylphenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H30N2OS/c1-4-6-8-14-21(15-9-7-5-2)19(23)20-18-12-10-17(11-13-18)16(3)22/h10-13H,4-9,14-15H2,1-3H3,(H,20,23)
InChIKeyVZPCLPKGPRLYFS-UHFFFAOYSA-N
MW334.53 g/mol
LogP5.27
Rot. Bonds10

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

3-(4-acetylphenyl)-1,1-dipentylthiourea (PubChem CID 19653315) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1,1-dipentylthiourea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1,1-dipentylthiourea
PubChem CID19653315
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name3-(4-acetylphenyl)-1,1-dipentylthiourea
SMILESCCCCCN(CCCCC)C(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H30N2OS/c1-4-6-8-14-21(15-9-7-5-2)19(23)20-18-12-10-17(11-13-18)16(3)22/h10-13H,4-9,14-15H2,1-3H3,(H,20,23)
InChIKeyVZPCLPKGPRLYFS-UHFFFAOYSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylphenyl)-1,1-diethylthiourea
CID 19652941
3-(4-acetylphenyl)-1-methyl-1-pentylurea
CID 61347403
N-[4-(didodecylcarbamothioylamino)anilino]formamide
CID 88765061
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
1,1-dibutyl-3-phenylthiourea
CID 3101699
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
N-(4-acetylphenyl)-2-(diethylamino)-2-sulfanylideneacetamide
CID 3329908
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-(4-acetylphenyl)-N'-butyl-N'-methyloxamide
CID 47334598
1-(4-acetylphenyl)-3-(4-butoxyphenyl)thiourea
CID 95559277
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
3-(3,4-dimethoxyphenyl)-1,1-dipentylthiourea
CID 17299033

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1,1-dipentylthiourea?
The IUPAC name of 3-(4-acetylphenyl)-1,1-dipentylthiourea (CID 19653315) is 3-(4-acetylphenyl)-1,1-dipentylthiourea.
What is the SMILES notation for 3-(4-acetylphenyl)-1,1-dipentylthiourea?
The canonical SMILES for 3-(4-acetylphenyl)-1,1-dipentylthiourea is CCCCCN(CCCCC)C(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1,1-dipentylthiourea?
The InChIKey is VZPCLPKGPRLYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-4-6-8-14-21(15-9-7-5-2)19(23)20-18-12-10-17(11-13-18)16(3)22/h10-13H,4-9,14-15H2,1-3H3,(H,20,23).
What are the key properties of 3-(4-acetylphenyl)-1,1-dipentylthiourea?
3-(4-acetylphenyl)-1,1-dipentylthiourea has a molecular weight of 334.53 g/mol, XLogP of 5.27, 10 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-dipentylthiourea is sourced from PubChem (CID 19653315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).