1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea

C17H22N4OS — CID 27516695

IUPAC1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1cc([C@@H](C)NC(=S)Nc2cccc(C(C)=O)c2)c(C)n1
InChIInChI=1S/C17H22N4OS/c1-5-21-10-16(12(3)20-21)11(2)18-17(23)19-15-8-6-7-14(9-15)13(4)22/h6-11H,5H2,1-4H3,(H2,18,19,23)/t11-/m1/s1
InChIKeyLHLORYUJVJVHTJ-LLVKDONJSA-N
MW330.46 g/mol
LogP3.46
Rot. Bonds5

About 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea

1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea (PubChem CID 27516695) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
PubChem CID27516695
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1cc([C@@H](C)NC(=S)Nc2cccc(C(C)=O)c2)c(C)n1
InChIInChI=1S/C17H22N4OS/c1-5-21-10-16(12(3)20-21)11(2)18-17(23)19-15-8-6-7-14(9-15)13(4)22/h6-11H,5H2,1-4H3,(H2,18,19,23)/t11-/m1/s1
InChIKeyLHLORYUJVJVHTJ-LLVKDONJSA-N
XLogP3.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 17255242
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 970388
1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51389883
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469197
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 19469219
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
CID 2955199
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
N-(3-acetylphenyl)propanamide
CID 903063
(3S)-N-(3-acetylphenyl)-3-(3,4,5-trimethylpyrazol-1-yl)butanamide
CID 8741284

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea (CID 27516695) is 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea is CCn1cc([C@@H](C)NC(=S)Nc2cccc(C(C)=O)c2)c(C)n1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is LHLORYUJVJVHTJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-5-21-10-16(12(3)20-21)11(2)18-17(23)19-15-8-6-7-14(9-15)13(4)22/h6-11H,5H2,1-4H3,(H2,18,19,23)/t11-/m1/s1.
What are the key properties of 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 330.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 27516695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).