N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide

C14H26N4O2S2 — CID 4642648

IUPACN-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide
SMILESS=C(NCCCCNC(=S)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C14H26N4O2S2/c21-13(17-5-9-19-10-6-17)15-3-1-2-4-16-14(22)18-7-11-20-12-8-18/h1-12H2,(H,15,21)(H,16,22)
InChIKeyPHJSYQHYCAOAFB-UHFFFAOYSA-N
MW346.52 g/mol
LogP0.18
Rot. Bonds5

About N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide

N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide (PubChem CID 4642648) has the molecular formula C14H26N4O2S2 and a molecular weight of 346.52 g/mol. Its IUPAC name is N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide
PubChem CID4642648
Molecular FormulaC14H26N4O2S2
Molecular Weight346.52 g/mol
Exact Mass346.15
IUPAC NameN-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide
SMILESS=C(NCCCCNC(=S)N1CCOCC1)N1CCOCC1
InChIInChI=1S/C14H26N4O2S2/c21-13(17-5-9-19-10-6-17)15-3-1-2-4-16-14(22)18-7-11-20-12-8-18/h1-12H2,(H,15,21)(H,16,22)
InChIKeyPHJSYQHYCAOAFB-UHFFFAOYSA-N
XLogP0.18
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 50.18
H-Bond Donors ≤ 52
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-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide?
The IUPAC name of N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide (CID 4642648) is N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide?
The canonical SMILES for N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide is S=C(NCCCCNC(=S)N1CCOCC1)N1CCOCC1.
What is the InChIKey of N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide?
The InChIKey is PHJSYQHYCAOAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S2/c21-13(17-5-9-19-10-6-17)15-3-1-2-4-16-14(22)18-7-11-20-12-8-18/h1-12H2,(H,15,21)(H,16,22).
What are the key properties of N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide?
N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide has a molecular weight of 346.52 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide is sourced from PubChem (CID 4642648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).