(3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea

C13H17N3OS — CID 11300032

IUPAC(3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea
SMILESCN(C(=S)/N=C/N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H17N3OS/c1-15(12-5-3-2-4-6-12)13(18)14-11-16-7-9-17-10-8-16/h2-6,11H,7-10H2,1H3/b14-11+
InChIKeyXIVIQSYPSLGVNI-SDNWHVSQSA-N
MW263.37 g/mol
LogP1.77
Rot. Bonds2

About (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea

(3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea (PubChem CID 11300032) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea.

Molecular Properties

Compound Name(3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea
PubChem CID11300032
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name(3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea
SMILESCN(C(=S)/N=C/N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H17N3OS/c1-15(12-5-3-2-4-6-12)13(18)14-11-16-7-9-17-10-8-16/h2-6,11H,7-10H2,1H3/b14-11+
InChIKeyXIVIQSYPSLGVNI-SDNWHVSQSA-N
XLogP1.77
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea 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 (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea?
The IUPAC name of (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea (CID 11300032) is (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea.
What is the SMILES notation for (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea?
The canonical SMILES for (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea is CN(C(=S)/N=C/N1CCOCC1)c1ccccc1.
What is the InChIKey of (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea?
The InChIKey is XIVIQSYPSLGVNI-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-15(12-5-3-2-4-6-12)13(18)14-11-16-7-9-17-10-8-16/h2-6,11H,7-10H2,1H3/b14-11+.
What are the key properties of (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea?
(3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea has a molecular weight of 263.37 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(morpholin-4-ylmethylidene)-1-phenylthiourea is sourced from PubChem (CID 11300032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).