3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea

C21H24N2OS — CID 4840006

IUPAC3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)N(Cc2ccccc2)C(C)C2CC2)cc1
InChIInChI=1S/C21H24N2OS/c1-15(18-8-9-18)23(14-17-6-4-3-5-7-17)21(25)22-20-12-10-19(11-13-20)16(2)24/h3-7,10-13,15,18H,8-9,14H2,1-2H3,(H,22,25)
InChIKeyLBGKJBUIWBSGDT-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.89
Rot. Bonds6

About 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea

3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea (PubChem CID 4840006) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea
PubChem CID4840006
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC Name3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea
SMILESCC(=O)c1ccc(NC(=S)N(Cc2ccccc2)C(C)C2CC2)cc1
InChIInChI=1S/C21H24N2OS/c1-15(18-8-9-18)23(14-17-6-4-3-5-7-17)21(25)22-20-12-10-19(11-13-20)16(2)24/h3-7,10-13,15,18H,8-9,14H2,1-2H3,(H,22,25)
InChIKeyLBGKJBUIWBSGDT-UHFFFAOYSA-N
XLogP4.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.89
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

4,4'-Bis(diethylamino)benzophenone
CID 66663
N-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
4-(4-acetylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 2211455
4-(4-acetylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 16012840
N-(4-acetylphenyl)-N'-phenylurea
CID 682184
4-(4-acetylphenyl)-N-(4-isopropylphenyl)piperazine-1-carboxamide
CID 16012854
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
(4-Acetylphenyl)thiourea
CID 2735266
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
3-[(4-Acetylphenyl)amino]-1-phenyl-1-propanone
CID 877491
N-(3-acetylphenyl)pyrrolidine-1-carbothioamide
CID 978150
1-(4-Acetylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 2037527

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea?
The IUPAC name of 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea (CID 4840006) is 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea.
What is the SMILES notation for 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea?
The canonical SMILES for 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea is CC(=O)c1ccc(NC(=S)N(Cc2ccccc2)C(C)C2CC2)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea?
The InChIKey is LBGKJBUIWBSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-15(18-8-9-18)23(14-17-6-4-3-5-7-17)21(25)22-20-12-10-19(11-13-20)16(2)24/h3-7,10-13,15,18H,8-9,14H2,1-2H3,(H,22,25).
What are the key properties of 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea?
3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea has a molecular weight of 352.50 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-benzyl-1-(1-cyclopropylethyl)thiourea is sourced from PubChem (CID 4840006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).