N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide

C14H17N3O3S — CID 1480710

IUPACN-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide
SMILESCOc1cc(C#N)c(NC(=S)N2CCOCC2)cc1OC
InChIInChI=1S/C14H17N3O3S/c1-18-12-7-10(9-15)11(8-13(12)19-2)16-14(21)17-3-5-20-6-4-17/h7-8H,3-6H2,1-2H3,(H,16,21)
InChIKeyMZOCCOGYLYAQRM-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.60
Rot. Bonds3

About N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide

N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide (PubChem CID 1480710) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide
PubChem CID1480710
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide
SMILESCOc1cc(C#N)c(NC(=S)N2CCOCC2)cc1OC
InChIInChI=1S/C14H17N3O3S/c1-18-12-7-10(9-15)11(8-13(12)19-2)16-14(21)17-3-5-20-6-4-17/h7-8H,3-6H2,1-2H3,(H,16,21)
InChIKeyMZOCCOGYLYAQRM-UHFFFAOYSA-N
XLogP1.60
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide?
The IUPAC name of N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide (CID 1480710) is N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide is COc1cc(C#N)c(NC(=S)N2CCOCC2)cc1OC.
What is the InChIKey of N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide?
The InChIKey is MZOCCOGYLYAQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-18-12-7-10(9-15)11(8-13(12)19-2)16-14(21)17-3-5-20-6-4-17/h7-8H,3-6H2,1-2H3,(H,16,21).
What are the key properties of N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide?
N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide has a molecular weight of 307.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide is sourced from PubChem (CID 1480710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).