1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea

C22H19N3OS — CID 5329885

IUPAC1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H19N3OS/c1-14-4-2-5-17(12-14)25-22(27)24-16-10-8-15(9-11-16)18-6-3-7-19-20(18)13-23-21(19)26/h2-12H,13H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyDBSUZFWYJHGCPT-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.71
Rot. Bonds3

About 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea (PubChem CID 5329885) has the molecular formula C22H19N3OS and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea
PubChem CID5329885
Molecular FormulaC22H19N3OS
Molecular Weight373.48 g/mol
Exact Mass373.12
IUPAC Name1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H19N3OS/c1-14-4-2-5-17(12-14)25-22(27)24-16-10-8-15(9-11-16)18-6-3-7-19-20(18)13-23-21(19)26/h2-12H,13H2,1H3,(H,23,26)(H2,24,25,27)
InChIKeyDBSUZFWYJHGCPT-UHFFFAOYSA-N
XLogP4.71
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Dimethylaminonaphthalen-1-ylmethylene)-1,3-dihydroindol-2-one
CID 24906291
3-(4-Dimethylamino-naphthalen-1-ylmethylene)-1,3-dihydro-indol-2-one
CID 9839842
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-chlorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329890
1-(3-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329894
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea (CID 5329885) is 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea is Cc1cccc(NC(=S)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea?
The InChIKey is DBSUZFWYJHGCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3OS/c1-14-4-2-5-17(12-14)25-22(27)24-16-10-8-15(9-11-16)18-6-3-7-19-20(18)13-23-21(19)26/h2-12H,13H2,1H3,(H,23,26)(H2,24,25,27).
What are the key properties of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea?
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea has a molecular weight of 373.48 g/mol, XLogP of 4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]thiourea is sourced from PubChem (CID 5329885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).