(1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine

C10H17N3S — CID 87688582

IUPAC(1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine
SMILESC=C(N)/C=C\C(=C/N)N1CCSCC1
InChIInChI=1S/C10H17N3S/c1-9(12)2-3-10(8-11)13-4-6-14-7-5-13/h2-3,8H,1,4-7,11-12H2/b3-2-,10-8+
InChIKeyHPUYAGVNLUTGJP-QQOOZTEWSA-N
MW211.33 g/mol
LogP0.86
Rot. Bonds3

About (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine

(1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine (PubChem CID 87688582) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine.

Molecular Properties

Compound Name(1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine
PubChem CID87688582
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name(1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine
SMILESC=C(N)/C=C\C(=C/N)N1CCSCC1
InChIInChI=1S/C10H17N3S/c1-9(12)2-3-10(8-11)13-4-6-14-7-5-13/h2-3,8H,1,4-7,11-12H2/b3-2-,10-8+
InChIKeyHPUYAGVNLUTGJP-QQOOZTEWSA-N
XLogP0.86
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine?
The IUPAC name of (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine (CID 87688582) is (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine.
What is the SMILES notation for (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine?
The canonical SMILES for (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine is C=C(N)/C=C\C(=C/N)N1CCSCC1.
What is the InChIKey of (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine?
The InChIKey is HPUYAGVNLUTGJP-QQOOZTEWSA-N. The full InChI is InChI=1S/C10H17N3S/c1-9(12)2-3-10(8-11)13-4-6-14-7-5-13/h2-3,8H,1,4-7,11-12H2/b3-2-,10-8+.
What are the key properties of (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine?
(1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine has a molecular weight of 211.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-thiomorpholin-4-ylhexa-1,3,5-triene-1,5-diamine is sourced from PubChem (CID 87688582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).