aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea

C41H37N15OS2 — CID 172955212

IUPACaminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea
SMILESCc1cc(-n2ccnc2)nc2ccccc12.NC(=S)N/N=C/c1cc(-n2ccnc2)nc2ccccc12.NNC(N)=S.O=Cc1cc(-n2ccnc2)nc2ccccc12
InChIInChI=1S/C14H12N6S.C13H9N3O.C13H11N3.CH5N3S/c15-14(21)19-17-8-10-7-13(20-6-5-16-9-20)18-12-4-2-1-3-11(10)12;17-8-10-7-13(16-6-5-14-9-16)15-12-4-2-1-3-11(10)12;1-10-8-13(16-7-6-14-9-16)15-12-5-3-2-4-11(10)12;2-1(5)4-3/h1-9H,(H3,15,19,21);1-9H;2-9H,1H3;3H2,(H3,2,4,5)/b17-8+;;;
InChIKeyPRJYREYZGNJWCO-FAOMWTJTSA-N
MW819.99 g/mol
LogP5.24
Rot. Bonds6

About aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea

aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea (PubChem CID 172955212) has the molecular formula C41H37N15OS2 and a molecular weight of 819.99 g/mol. Its IUPAC name is aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Nameaminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea
PubChem CID172955212
Molecular FormulaC41H37N15OS2
Molecular Weight819.99 g/mol
Exact Mass819.27
IUPAC Nameaminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea
SMILESCc1cc(-n2ccnc2)nc2ccccc12.NC(=S)N/N=C/c1cc(-n2ccnc2)nc2ccccc12.NNC(N)=S.O=Cc1cc(-n2ccnc2)nc2ccccc12
InChIInChI=1S/C14H12N6S.C13H9N3O.C13H11N3.CH5N3S/c15-14(21)19-17-8-10-7-13(20-6-5-16-9-20)18-12-4-2-1-3-11(10)12;17-8-10-7-13(16-6-5-14-9-16)15-12-4-2-1-3-11(10)12;1-10-8-13(16-7-6-14-9-16)15-12-5-3-2-4-11(10)12;2-1(5)4-3/h1-9H,(H3,15,19,21);1-9H;2-9H,1H3;3H2,(H3,2,4,5)/b17-8+;;;
InChIKeyPRJYREYZGNJWCO-FAOMWTJTSA-N
XLogP5.24
TPSA223.68 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.99
LogP ≤ 55.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea?
The IUPAC name of aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea (CID 172955212) is aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea.
What is the SMILES notation for aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea?
The canonical SMILES for aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea is Cc1cc(-n2ccnc2)nc2ccccc12.NC(=S)N/N=C/c1cc(-n2ccnc2)nc2ccccc12.NNC(N)=S.O=Cc1cc(-n2ccnc2)nc2ccccc12.
What is the InChIKey of aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea?
The InChIKey is PRJYREYZGNJWCO-FAOMWTJTSA-N. The full InChI is InChI=1S/C14H12N6S.C13H9N3O.C13H11N3.CH5N3S/c15-14(21)19-17-8-10-7-13(20-6-5-16-9-20)18-12-4-2-1-3-11(10)12;17-8-10-7-13(16-6-5-14-9-16)15-12-4-2-1-3-11(10)12;1-10-8-13(16-7-6-14-9-16)15-12-5-3-2-4-11(10)12;2-1(5)4-3/h1-9H,(H3,15,19,21);1-9H;2-9H,1H3;3H2,(H3,2,4,5)/b17-8+;;;.
What are the key properties of aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea?
aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea has a molecular weight of 819.99 g/mol, XLogP of 5.24, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for aminothiourea;2-imidazol-1-yl-4-methylquinoline;2-imidazol-1-ylquinoline-4-carbaldehyde;[(E)-(2-imidazol-1-ylquinolin-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 172955212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).