(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione

C11H18N2OS — CID 45118722

IUPAC(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione
SMILESCC(C)=C/C(N)=C\C(=S)N1CCOCC1
InChIInChI=1S/C11H18N2OS/c1-9(2)7-10(12)8-11(15)13-3-5-14-6-4-13/h7-8H,3-6,12H2,1-2H3/b10-8+
InChIKeyDOPCPOHNOOWVLC-CSKARUKUSA-N
MW226.34 g/mol
LogP1.45
Rot. Bonds2

About (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione

(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione (PubChem CID 45118722) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione.

Molecular Properties

Compound Name(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione
PubChem CID45118722
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione
SMILESCC(C)=C/C(N)=C\C(=S)N1CCOCC1
InChIInChI=1S/C11H18N2OS/c1-9(2)7-10(12)8-11(15)13-3-5-14-6-4-13/h7-8H,3-6,12H2,1-2H3/b10-8+
InChIKeyDOPCPOHNOOWVLC-CSKARUKUSA-N
XLogP1.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;1-morpholin-4-ylethanethione
CID 142226083
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CID 177489628
CID 177489628
(1E,3E)-1-chloro-2-methyl-4-morpholin-4-ylbuta-1,3-diene-1,4-diamine
CID 143881894
1,3-oxazolidine-3-carbothioamide
CID 57154446
4-morpholin-4-ylpent-3-en-2-one
CID 592427
1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioic acid
CID 11187568
1-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)ethanone
CID 20707611
1-(1,4,7-trioxa-10-azacyclododec-10-yl)ethanone
CID 949153
1-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethanone
CID 10335257
(E)-morpholin-4-ylmethylidenethiourea
CID 13127078
methyl morpholine-4-carbodithioate
CID 5043631

Frequently Asked Questions

What is the IUPAC name of (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione?
The IUPAC name of (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione (CID 45118722) is (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione.
What is the SMILES notation for (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione?
The canonical SMILES for (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione is CC(C)=C/C(N)=C\C(=S)N1CCOCC1.
What is the InChIKey of (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione?
The InChIKey is DOPCPOHNOOWVLC-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9(2)7-10(12)8-11(15)13-3-5-14-6-4-13/h7-8H,3-6,12H2,1-2H3/b10-8+.
What are the key properties of (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione?
(2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione has a molecular weight of 226.34 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-amino-5-methyl-1-morpholin-4-ylhexa-2,4-diene-1-thione is sourced from PubChem (CID 45118722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).