S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate

C21H22N2O3S — CID 87883842

IUPACS-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(CCCCc2cccc3c2C(=O)NC3=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-23(2)21(26)27-16-12-10-14(11-13-16)6-3-4-7-15-8-5-9-17-18(15)20(25)22-19(17)24/h5,8-13H,3-4,6-7H2,1-2H3,(H,22,24,25)
InChIKeyTYPFBUOCQHEENZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.91
Rot. Bonds6

About S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 87883842) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID87883842
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameS-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(CCCCc2cccc3c2C(=O)NC3=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-23(2)21(26)27-16-12-10-14(11-13-16)6-3-4-7-15-8-5-9-17-18(15)20(25)22-19(17)24/h5,8-13H,3-4,6-7H2,1-2H3,(H,22,24,25)
InChIKeyTYPFBUOCQHEENZ-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate (CID 87883842) is S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(CCCCc2cccc3c2C(=O)NC3=O)cc1.
What is the InChIKey of S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is TYPFBUOCQHEENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-23(2)21(26)27-16-12-10-14(11-13-16)6-3-4-7-15-8-5-9-17-18(15)20(25)22-19(17)24/h5,8-13H,3-4,6-7H2,1-2H3,(H,22,24,25).
What are the key properties of S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 382.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 87883842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).