(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea

C15H17N3O2S — CID 169358891

IUPAC(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C15H17N3O2S/c16-15(21)17-9-6-7-11-12(8-9)14(20)18(13(11)19)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H3,16,17,21)
InChIKeyZGSXHQGAIBUJNZ-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.27
Rot. Bonds2

About (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea

(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea (PubChem CID 169358891) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea.

Molecular Properties

Compound Name(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
PubChem CID169358891
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea
SMILESNC(=S)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C15H17N3O2S/c16-15(21)17-9-6-7-11-12(8-9)14(20)18(13(11)19)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H3,16,17,21)
InChIKeyZGSXHQGAIBUJNZ-UHFFFAOYSA-N
XLogP2.27
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.27
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-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-methylphenyl)urea
CID 108873895
N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)morpholine-4-carboxamide
CID 108873966
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(4-propan-2-ylphenyl)urea
CID 108873904
methyl 3-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoylamino]benzoate
CID 108874216
3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-1-(2-hydroxyethyl)-1-methylurea
CID 108874094
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(2-hydroxypropyl)urea
CID 108874045
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-[4-(diethylamino)phenyl]urea
CID 108874139
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)urea
CID 108874028
N-[4-(2-amino-2-oxoethyl)phenyl]-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 39280369
N-(3-aminophenyl)-N-[(2-cyclohexyl-1,3-dioxoisoindol-5-yl)carbamoyl]acetamide
CID 108874092
(2R)-N-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-2-phenylbutanamide
CID 2233436
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 46623988

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea?
The IUPAC name of (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea (CID 169358891) is (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea.
What is the SMILES notation for (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea?
The canonical SMILES for (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea is NC(=S)Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea?
The InChIKey is ZGSXHQGAIBUJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c16-15(21)17-9-6-7-11-12(8-9)14(20)18(13(11)19)10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H3,16,17,21).
What are the key properties of (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea?
(2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea has a molecular weight of 303.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-1,3-dioxoisoindol-5-yl)thiourea is sourced from PubChem (CID 169358891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).