1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea

C16H12ClN3O2S — CID 12881218

IUPAC1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea
SMILESCc1ccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C16H12ClN3O2S/c1-9-6-7-13(12(17)8-9)18-16(23)19-20-14(21)10-4-2-3-5-11(10)15(20)22/h2-8H,1H3,(H2,18,19,23)
InChIKeySMPOEZKOBNJYBU-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.15
Rot. Bonds2

About 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea

1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea (PubChem CID 12881218) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea
PubChem CID12881218
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea
SMILESCc1ccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C16H12ClN3O2S/c1-9-6-7-13(12(17)8-9)18-16(23)19-20-14(21)10-4-2-3-5-11(10)15(20)22/h2-8H,1H3,(H2,18,19,23)
InChIKeySMPOEZKOBNJYBU-UHFFFAOYSA-N
XLogP3.15
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)thiourea
CID 12881179
1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
CID 12881181
1-(2-chloro-4-methylphenyl)-3-(2-phenylethyl)thiourea
CID 3419459
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[(2,4-dimethylphenyl)carbamothioyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188936
3-amino-N-(2-chloro-4-methylphenyl)-3-sulfanylidenepropanamide
CID 28967971
1-(2-chloro-4-methylphenyl)-3-[(4-methylsulfonylphenyl)methyl]thiourea
CID 3875976
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
1-(2-chlorophenyl)-3-(2-hydroxy-5-methylphenyl)thiourea
CID 17285028
1-(2-chlorophenyl)-3-(4-methylphenyl)sulfonylthiourea
CID 139645074

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea (CID 12881218) is 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea is Cc1ccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea?
The InChIKey is SMPOEZKOBNJYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-9-6-7-13(12(17)8-9)18-16(23)19-20-14(21)10-4-2-3-5-11(10)15(20)22/h2-8H,1H3,(H2,18,19,23).
What are the key properties of 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea?
1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea has a molecular weight of 345.81 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-3-(1,3-dioxoisoindol-2-yl)thiourea is sourced from PubChem (CID 12881218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).