(1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol

C8H15N3OS — CID 142096718

IUPAC(1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol
SMILESN/C(S)=C\C=C(/N)N1CCOCC1
InChIInChI=1S/C8H15N3OS/c9-7(1-2-8(10)13)11-3-5-12-6-4-11/h1-2,13H,3-6,9-10H2/b7-1+,8-2+
InChIKeyMWAPMHGNYRXJQY-FACPPWRESA-N
MW201.30 g/mol
LogP-0.15
Rot. Bonds2

About (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol

(1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol (PubChem CID 142096718) has the molecular formula C8H15N3OS and a molecular weight of 201.30 g/mol. Its IUPAC name is (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol
PubChem CID142096718
Molecular FormulaC8H15N3OS
Molecular Weight201.30 g/mol
Exact Mass201.09
IUPAC Name(1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol
SMILESN/C(S)=C\C=C(/N)N1CCOCC1
InChIInChI=1S/C8H15N3OS/c9-7(1-2-8(10)13)11-3-5-12-6-4-11/h1-2,13H,3-6,9-10H2/b7-1+,8-2+
InChIKeyMWAPMHGNYRXJQY-FACPPWRESA-N
XLogP-0.15
TPSA64.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol?
The IUPAC name of (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol (CID 142096718) is (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol?
The canonical SMILES for (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol is N/C(S)=C\C=C(/N)N1CCOCC1.
What is the InChIKey of (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol?
The InChIKey is MWAPMHGNYRXJQY-FACPPWRESA-N. The full InChI is InChI=1S/C8H15N3OS/c9-7(1-2-8(10)13)11-3-5-12-6-4-11/h1-2,13H,3-6,9-10H2/b7-1+,8-2+.
What are the key properties of (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol?
(1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol has a molecular weight of 201.30 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,4-diamino-4-morpholin-4-ylbuta-1,3-diene-1-thiol is sourced from PubChem (CID 142096718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).