4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one

C18H23N5OS2 — CID 173478392

IUPAC4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one
SMILESCCN1/C(=C/C=C2C(=S)NC(=O)NC2=S)N(CC)c2c1cc(C)n2CC
InChIInChI=1S/C18H23N5OS2/c1-5-21-11(4)10-13-17(21)23(7-3)14(22(13)6-2)9-8-12-15(25)19-18(24)20-16(12)26/h8-10H,5-7H2,1-4H3,(H2,19,20,24,25,26)/b14-9-
InChIKeyYOOAWPCBWYSRTG-ZROIWOOFSA-N
MW389.55 g/mol
LogP3.22
Rot. Bonds4

About 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one

4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one (PubChem CID 173478392) has the molecular formula C18H23N5OS2 and a molecular weight of 389.55 g/mol. Its IUPAC name is 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one.

Molecular Properties

Compound Name4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one
PubChem CID173478392
Molecular FormulaC18H23N5OS2
Molecular Weight389.55 g/mol
Exact Mass389.13
IUPAC Name4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one
SMILESCCN1/C(=C/C=C2C(=S)NC(=O)NC2=S)N(CC)c2c1cc(C)n2CC
InChIInChI=1S/C18H23N5OS2/c1-5-21-11(4)10-13-17(21)23(7-3)14(22(13)6-2)9-8-12-15(25)19-18(24)20-16(12)26/h8-10H,5-7H2,1-4H3,(H2,19,20,24,25,26)/b14-9-
InChIKeyYOOAWPCBWYSRTG-ZROIWOOFSA-N
XLogP3.22
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one?
The IUPAC name of 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one (CID 173478392) is 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one.
What is the SMILES notation for 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one?
The canonical SMILES for 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one is CCN1/C(=C/C=C2C(=S)NC(=O)NC2=S)N(CC)c2c1cc(C)n2CC.
What is the InChIKey of 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one?
The InChIKey is YOOAWPCBWYSRTG-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H23N5OS2/c1-5-21-11(4)10-13-17(21)23(7-3)14(22(13)6-2)9-8-12-15(25)19-18(24)20-16(12)26/h8-10H,5-7H2,1-4H3,(H2,19,20,24,25,26)/b14-9-.
What are the key properties of 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one?
4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one has a molecular weight of 389.55 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(sulfanylidene)-5-[(2Z)-2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-2-one is sourced from PubChem (CID 173478392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).