N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane

C19H25N5OS2 — CID 143159809

IUPACN-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane
SMILESC=C/C(=C\C=C\N=C\Nc1c(C=O)sc2ncnc(N(C)C)c12)SC.CC
InChIInChI=1S/C17H19N5OS2.C2H6/c1-5-12(24-4)7-6-8-18-10-19-15-13(9-23)25-17-14(15)16(22(2)3)20-11-21-17;1-2/h5-11H,1H2,2-4H3,(H,18,19);1-2H3/b8-6+,12-7+;
InChIKeyCKMNPHFKSBWZCH-FSNKCASMSA-N
MW403.58 g/mol
LogP4.98
Rot. Bonds8

About N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane

N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane (PubChem CID 143159809) has the molecular formula C19H25N5OS2 and a molecular weight of 403.58 g/mol. Its IUPAC name is N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane.

Molecular Properties

Compound NameN-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane
PubChem CID143159809
Molecular FormulaC19H25N5OS2
Molecular Weight403.58 g/mol
Exact Mass403.15
IUPAC NameN-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane
SMILESC=C/C(=C\C=C\N=C\Nc1c(C=O)sc2ncnc(N(C)C)c12)SC.CC
InChIInChI=1S/C17H19N5OS2.C2H6/c1-5-12(24-4)7-6-8-18-10-19-15-13(9-23)25-17-14(15)16(22(2)3)20-11-21-17;1-2/h5-11H,1H2,2-4H3,(H,18,19);1-2H3/b8-6+,12-7+;
InChIKeyCKMNPHFKSBWZCH-FSNKCASMSA-N
XLogP4.98
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane?
The IUPAC name of N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane (CID 143159809) is N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane.
What is the SMILES notation for N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane?
The canonical SMILES for N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane is C=C/C(=C\C=C\N=C\Nc1c(C=O)sc2ncnc(N(C)C)c12)SC.CC.
What is the InChIKey of N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane?
The InChIKey is CKMNPHFKSBWZCH-FSNKCASMSA-N. The full InChI is InChI=1S/C17H19N5OS2.C2H6/c1-5-12(24-4)7-6-8-18-10-19-15-13(9-23)25-17-14(15)16(22(2)3)20-11-21-17;1-2/h5-11H,1H2,2-4H3,(H,18,19);1-2H3/b8-6+,12-7+;.
What are the key properties of N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane?
N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane has a molecular weight of 403.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)-6-formylthieno[2,3-d]pyrimidin-5-yl]-N'-[(1E,3E)-4-methylsulfanylhexa-1,3,5-trienyl]methanimidamide;ethane is sourced from PubChem (CID 143159809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).