4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one

C18H22N4OS2 — CID 78314700

IUPAC4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one
SMILESO=C1C2C(=NC(=S)N1CCCn1ccnc1)SC1=C2CCCCCC1
InChIInChI=1S/C18H22N4OS2/c23-17-15-13-6-3-1-2-4-7-14(13)25-16(15)20-18(24)22(17)10-5-9-21-11-8-19-12-21/h8,11-12,15H,1-7,9-10H2
InChIKeyFYQKPZSGEOWSFF-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.77
Rot. Bonds4

About 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one

4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one (PubChem CID 78314700) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one
PubChem CID78314700
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one
SMILESO=C1C2C(=NC(=S)N1CCCn1ccnc1)SC1=C2CCCCCC1
InChIInChI=1S/C18H22N4OS2/c23-17-15-13-6-3-1-2-4-7-14(13)25-16(15)20-18(24)22(17)10-5-9-21-11-8-19-12-21/h8,11-12,15H,1-7,9-10H2
InChIKeyFYQKPZSGEOWSFF-UHFFFAOYSA-N
XLogP3.77
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one with MolForge

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Related Compounds

1-(3-imidazol-1-ylpropyl)-3-methylpiperazine-2,5-dione
CID 64881186
7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 61494690
2-(3-imidazol-1-ylpropyliminomethyl)cyclohexane-1,3-dione
CID 7031403
3-ethyl-1-(3-imidazol-1-ylpropyl)piperazine-2,5-dione
CID 64881155
8-(3-imidazol-1-ylpropyl)-8-azaspiro[4.5]decane-7,9-dione
CID 5156407
1-(3-imidazol-1-ylpropyl)-3-propylpiperazine-2,5-dione
CID 64878857
1-ethyl-3-(3-imidazol-1-ylpropyl)imidazol-2-one
CID 116624386
(5R)-3-(3-imidazol-1-ylpropyl)-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 92506044
1-(3-imidazol-1-ylpropyl)piperazine-2,5-dione
CID 64874044
1-[2-(cyclohexen-1-yl)ethyl]-5-(3-imidazol-1-ylpropyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7309641
(5R)-1-(4-chlorophenyl)-5-(3-imidazol-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368132
3-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 103483663

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one?
The IUPAC name of 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one (CID 78314700) is 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one.
What is the SMILES notation for 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one?
The canonical SMILES for 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one is O=C1C2C(=NC(=S)N1CCCn1ccnc1)SC1=C2CCCCCC1.
What is the InChIKey of 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one?
The InChIKey is FYQKPZSGEOWSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c23-17-15-13-6-3-1-2-4-7-14(13)25-16(15)20-18(24)22(17)10-5-9-21-11-8-19-12-21/h8,11-12,15H,1-7,9-10H2.
What are the key properties of 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one?
4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one has a molecular weight of 374.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropyl)-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),6-dien-3-one is sourced from PubChem (CID 78314700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).