1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C16H23N3O2S — CID 3249557

IUPAC1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCCN1CCCC1=O
InChIInChI=1S/C16H23N3O2S/c1-12-6-7-14(21-2)13(11-12)18-16(22)17-8-4-10-19-9-3-5-15(19)20/h6-7,11H,3-5,8-10H2,1-2H3,(H2,17,18,22)
InChIKeyCZZAALRCFOQYLF-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.30
Rot. Bonds6

About 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 3249557) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID3249557
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCCN1CCCC1=O
InChIInChI=1S/C16H23N3O2S/c1-12-6-7-14(21-2)13(11-12)18-16(22)17-8-4-10-19-9-3-5-15(19)20/h6-7,11H,3-5,8-10H2,1-2H3,(H2,17,18,22)
InChIKeyCZZAALRCFOQYLF-UHFFFAOYSA-N
XLogP2.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-(2,6-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373826
1-(3,5-dimethylphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757800
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
N'-(3-chloro-4-methoxyphenyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 44902400
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 108891289
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 3249557) is 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is COc1ccc(C)cc1NC(=S)NCCCN1CCCC1=O.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is CZZAALRCFOQYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12-6-7-14(21-2)13(11-12)18-16(22)17-8-4-10-19-9-3-5-15(19)20/h6-7,11H,3-5,8-10H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 3249557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).