5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one

C30H42N6OS2 — CID 169306287

IUPAC5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one
SMILESCCCCN(CCCC)c1ccc(/N=N/c2nc3sc(C=C4CN(CCC)C(=O)N(CCC)C4)cc3s2)cc1
InChIInChI=1S/C30H42N6OS2/c1-5-9-17-34(18-10-6-2)25-13-11-24(12-14-25)32-33-29-31-28-27(39-29)20-26(38-28)19-23-21-35(15-7-3)30(37)36(22-23)16-8-4/h11-14,19-20H,5-10,15-18,21-22H2,1-4H3/b33-32+
InChIKeyRFBWXYYXMCZVLU-ULIFNZDWSA-N
MW566.84 g/mol
LogP9.12
Rot. Bonds14

About 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one

5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one (PubChem CID 169306287) has the molecular formula C30H42N6OS2 and a molecular weight of 566.84 g/mol. Its IUPAC name is 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one
PubChem CID169306287
Molecular FormulaC30H42N6OS2
Molecular Weight566.84 g/mol
Exact Mass566.29
IUPAC Name5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one
SMILESCCCCN(CCCC)c1ccc(/N=N/c2nc3sc(C=C4CN(CCC)C(=O)N(CCC)C4)cc3s2)cc1
InChIInChI=1S/C30H42N6OS2/c1-5-9-17-34(18-10-6-2)25-13-11-24(12-14-25)32-33-29-31-28-27(39-29)20-26(38-28)19-23-21-35(15-7-3)30(37)36(22-23)16-8-4/h11-14,19-20H,5-10,15-18,21-22H2,1-4H3/b33-32+
InChIKeyRFBWXYYXMCZVLU-ULIFNZDWSA-N
XLogP9.12
TPSA64.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one?
The IUPAC name of 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one (CID 169306287) is 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one.
What is the SMILES notation for 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one?
The canonical SMILES for 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one is CCCCN(CCCC)c1ccc(/N=N/c2nc3sc(C=C4CN(CCC)C(=O)N(CCC)C4)cc3s2)cc1.
What is the InChIKey of 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one?
The InChIKey is RFBWXYYXMCZVLU-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H42N6OS2/c1-5-9-17-34(18-10-6-2)25-13-11-24(12-14-25)32-33-29-31-28-27(39-29)20-26(38-28)19-23-21-35(15-7-3)30(37)36(22-23)16-8-4/h11-14,19-20H,5-10,15-18,21-22H2,1-4H3/b33-32+.
What are the key properties of 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one?
5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one has a molecular weight of 566.84 g/mol, XLogP of 9.12, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-(dibutylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]methylidene]-1,3-dipropyl-1,3-diazinan-2-one is sourced from PubChem (CID 169306287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).