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

C16H13N3O2S — CID 12881181

IUPAC1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H13N3O2S/c1-10-5-4-6-11(9-10)17-16(22)18-19-14(20)12-7-2-3-8-13(12)15(19)21/h2-9H,1H3,(H2,17,18,22)
InChIKeyBZWYLHKWHOQHNM-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.49
Rot. Bonds2

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

1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea (PubChem CID 12881181) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
PubChem CID12881181
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C16H13N3O2S/c1-10-5-4-6-11(9-10)17-16(22)18-19-14(20)12-7-2-3-8-13(12)15(19)21/h2-9H,1H3,(H2,17,18,22)
InChIKeyBZWYLHKWHOQHNM-UHFFFAOYSA-N
XLogP2.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.49
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-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
N-[4-[(1,3-dioxoisoindol-2-yl)carbamoyl]phenyl]-3-methylbenzamide
CID 1010974
1-(3-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 4683854
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea (CID 12881181) is 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?
The InChIKey is BZWYLHKWHOQHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-10-5-4-6-11(9-10)17-16(22)18-19-14(20)12-7-2-3-8-13(12)15(19)21/h2-9H,1H3,(H2,17,18,22).
What are the key properties of 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea?
1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea has a molecular weight of 311.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxoisoindol-2-yl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 12881181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).