1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea

C12H11N3O2S — CID 116507247

IUPAC1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea
SMILESO=C1NC(=O)c2cc(NC(=S)NC3CC3)ccc21
InChIInChI=1S/C12H11N3O2S/c16-10-8-4-3-7(5-9(8)11(17)15-10)14-12(18)13-6-1-2-6/h3-6H,1-2H2,(H2,13,14,18)(H,15,16,17)
InChIKeyVOSDYKVONMUUMI-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.02
Rot. Bonds2

About 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea

1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea (PubChem CID 116507247) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea
PubChem CID116507247
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea
SMILESO=C1NC(=O)c2cc(NC(=S)NC3CC3)ccc21
InChIInChI=1S/C12H11N3O2S/c16-10-8-4-3-7(5-9(8)11(17)15-10)14-12(18)13-6-1-2-6/h3-6H,1-2H2,(H2,13,14,18)(H,15,16,17)
InChIKeyVOSDYKVONMUUMI-UHFFFAOYSA-N
XLogP1.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
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

N-(1,3-dioxoisoindol-5-yl)cyclopentanecarboxamide
CID 17172079
1-[(1,3-dioxoisoindol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096392
1-cyclopropyl-3-(3-iodo-4-methylphenyl)thiourea
CID 8679311
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
CID 7942249
1-cyclopropyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
CID 798123
5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
CID 43197052
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
CID 4137701
N-(1,3-dioxoisoindol-5-yl)-5-oxopiperazine-2-carboxamide
CID 107433664
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-acridin-3-yl-3-cyclopropylthiourea
CID 126196525
1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea
CID 126210908

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea?
The IUPAC name of 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea (CID 116507247) is 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea.
What is the SMILES notation for 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea?
The canonical SMILES for 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea is O=C1NC(=O)c2cc(NC(=S)NC3CC3)ccc21.
What is the InChIKey of 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea?
The InChIKey is VOSDYKVONMUUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-10-8-4-3-7(5-9(8)11(17)15-10)14-12(18)13-6-1-2-6/h3-6H,1-2H2,(H2,13,14,18)(H,15,16,17).
What are the key properties of 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea?
1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea has a molecular weight of 261.31 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea is sourced from PubChem (CID 116507247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).