1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea

C24H24ClN3O3S — CID 157208119

IUPAC1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(c2)CN(C2CCCC(=O)CC2=O)C3=O)cc1Cl
InChIInChI=1S/C24H24ClN3O3S/c1-14-5-7-17(10-20(14)25)27-24(32)26-12-15-6-8-19-16(9-15)13-28(23(19)31)21-4-2-3-18(29)11-22(21)30/h5-10,21H,2-4,11-13H2,1H3,(H2,26,27,32)
InChIKeyAROUJKRVKZJGPE-UHFFFAOYSA-N
MW469.99 g/mol
LogP4.17
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea (PubChem CID 157208119) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
PubChem CID157208119
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc3c(c2)CN(C2CCCC(=O)CC2=O)C3=O)cc1Cl
InChIInChI=1S/C24H24ClN3O3S/c1-14-5-7-17(10-20(14)25)27-24(32)26-12-15-6-8-19-16(9-15)13-28(23(19)31)21-4-2-3-18(29)11-22(21)30/h5-10,21H,2-4,11-13H2,1H3,(H2,26,27,32)
InChIKeyAROUJKRVKZJGPE-UHFFFAOYSA-N
XLogP4.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea
CID 158256927
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-methoxyphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;2-(3-chloro-4-methylphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 158762835
1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-4-yl]methyl]urea;1-[(3-chloro-4-methylphenyl)methyl]-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3-chloro-4-methylphenyl)-3-[[4-methyl-2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 161266045
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
1-(3-chloro-4-methoxyphenyl)-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326053
1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 165071740
[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 46199175
2-(3-chloro-4-methoxyphenyl)-N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide;1-(3-chloro-4-methylphenyl)-3-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]urea;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]acetamide;N-[[2-(4-methylidene-2-oxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 159705723
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 135326129
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea (CID 157208119) is 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc3c(c2)CN(C2CCCC(=O)CC2=O)C3=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?
The InChIKey is AROUJKRVKZJGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-14-5-7-17(10-20(14)25)27-24(32)26-12-15-6-8-19-16(9-15)13-28(23(19)31)21-4-2-3-18(29)11-22(21)30/h5-10,21H,2-4,11-13H2,1H3,(H2,26,27,32).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea has a molecular weight of 469.99 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[2-(2,4-dioxocycloheptyl)-1-oxo-3H-isoindol-5-yl]methyl]thiourea is sourced from PubChem (CID 157208119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).