[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea

C15H18N4O2S — CID 156583223

IUPAC[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea
SMILESCC(C)CC(/C=N/NC(N)=S)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N4O2S/c1-9(2)7-10(8-17-18-15(16)22)19-13(20)11-5-3-4-6-12(11)14(19)21/h3-6,8-10H,7H2,1-2H3,(H3,16,18,22)/b17-8+
InChIKeyPZCFJCNTGHSEJF-CAOOACKPSA-N
MW318.40 g/mol
LogP1.52
Rot. Bonds5

About [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea

[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea (PubChem CID 156583223) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea
PubChem CID156583223
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea
SMILESCC(C)CC(/C=N/NC(N)=S)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H18N4O2S/c1-9(2)7-10(8-17-18-15(16)22)19-13(20)11-5-3-4-6-12(11)14(19)21/h3-6,8-10H,7H2,1-2H3,(H3,16,18,22)/b17-8+
InChIKeyPZCFJCNTGHSEJF-CAOOACKPSA-N
XLogP1.52
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
CID 833261
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
methyl (Z)-4-(1,3-dioxoisoindol-2-yl)-3-methoxy-6-methylhept-2-enoate
CID 67404353
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
CID 100964211
N-[(E)-[(2S)-1-amino-2-(1,3-dioxoisoindol-2-yl)propylidene]amino]propanamide
CID 97312193
[(3S)-3-(1,3-dioxoisoindol-2-yl)-5-methyl-2-oxohexyl] acetate
CID 12031655
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
N'-(aminosulfanylamino)-2-(1,3-dioxoisoindol-2-yl)propanimidamide
CID 156721486
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408537

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea?
The IUPAC name of [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea (CID 156583223) is [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea is CC(C)CC(/C=N/NC(N)=S)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea?
The InChIKey is PZCFJCNTGHSEJF-CAOOACKPSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9(2)7-10(8-17-18-15(16)22)19-13(20)11-5-3-4-6-12(11)14(19)21/h3-6,8-10H,7H2,1-2H3,(H3,16,18,22)/b17-8+.
What are the key properties of [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea?
[(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea has a molecular weight of 318.40 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(1,3-dioxoisoindol-2-yl)-4-methylpentylidene]amino]thiourea is sourced from PubChem (CID 156583223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).