1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

C16H23N3OS — CID 2464363

IUPAC1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H23N3OS/c1-3-19-10-4-5-15(19)11-17-16(21)18-14-8-6-13(7-9-14)12(2)20/h6-9,15H,3-5,10-11H2,1-2H3,(H2,17,18,21)/t15-/m0/s1
InChIKeyRFQAWMHLUBFJMD-HNNXBMFYSA-N
MW305.45 g/mol
LogP2.66
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea

1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 2464363) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
PubChem CID2464363
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
SMILESCCN1CCC[C@H]1CNC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H23N3OS/c1-3-19-10-4-5-15(19)11-17-16(21)18-14-8-6-13(7-9-14)12(2)20/h6-9,15H,3-5,10-11H2,1-2H3,(H2,17,18,21)/t15-/m0/s1
InChIKeyRFQAWMHLUBFJMD-HNNXBMFYSA-N
XLogP2.66
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 60724313
1-(4-butylphenyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 18283423
1-(3-chloro-4-methylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8748815
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)thiourea
CID 42943839
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150
N-[4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenyl]acetamide
CID 51637876
N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-(4-hydroxyphenyl)oxamide
CID 45495161
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 71903120

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea (CID 2464363) is 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is CCN1CCC[C@H]1CNC(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is RFQAWMHLUBFJMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-3-19-10-4-5-15(19)11-17-16(21)18-14-8-6-13(7-9-14)12(2)20/h6-9,15H,3-5,10-11H2,1-2H3,(H2,17,18,21)/t15-/m0/s1.
What are the key properties of 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea?
1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 2464363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).