N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide

C12H23N3O2S — CID 2725457

IUPACN-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCOCC1
InChIInChI=1S/C12H23N3O2S/c18-12(15-6-10-17-11-7-15)13-2-1-3-14-4-8-16-9-5-14/h1-11H2,(H,13,18)
InChIKeyXSCRKIBNROBZGX-UHFFFAOYSA-N
MW273.40 g/mol
LogP-0.08
Rot. Bonds4

About N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide

N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide (PubChem CID 2725457) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide
PubChem CID2725457
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC NameN-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide
SMILESS=C(NCCCN1CCOCC1)N1CCOCC1
InChIInChI=1S/C12H23N3O2S/c18-12(15-6-10-17-11-7-15)13-2-1-3-14-4-8-16-9-5-14/h1-11H2,(H,13,18)
InChIKeyXSCRKIBNROBZGX-UHFFFAOYSA-N
XLogP-0.08
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide (CID 2725457) is N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide is S=C(NCCCN1CCOCC1)N1CCOCC1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide?
The InChIKey is XSCRKIBNROBZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c18-12(15-6-10-17-11-7-15)13-2-1-3-14-4-8-16-9-5-14/h1-11H2,(H,13,18).
What are the key properties of N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide?
N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide has a molecular weight of 273.40 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)morpholine-4-carbothioamide is sourced from PubChem (CID 2725457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).