(E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide

C13H13BrN4O2S — CID 12512165

IUPAC(E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide
SMILESBr.C#CCSC1=NCCN1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O2S.BrH/c1-2-9-20-13-14-7-8-16(13)15-10-11-5-3-4-6-12(11)17(18)19;/h1,3-6,10H,7-9H2;1H/b15-10+;
InChIKeyOVQYBHSTKCMFQV-GYVLLFFHSA-N
MW369.24 g/mol
LogP2.54
Rot. Bonds4

About (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide

(E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide (PubChem CID 12512165) has the molecular formula C13H13BrN4O2S and a molecular weight of 369.24 g/mol. Its IUPAC name is (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide.

Molecular Properties

Compound Name(E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide
PubChem CID12512165
Molecular FormulaC13H13BrN4O2S
Molecular Weight369.24 g/mol
Exact Mass367.99
IUPAC Name(E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide
SMILESBr.C#CCSC1=NCCN1/N=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O2S.BrH/c1-2-9-20-13-14-7-8-16(13)15-10-11-5-3-4-6-12(11)17(18)19;/h1,3-6,10H,7-9H2;1H/b15-10+;
InChIKeyOVQYBHSTKCMFQV-GYVLLFFHSA-N
XLogP2.54
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-nitrophenyl)methylideneamino]imidazolidine-2,4-dione
CID 71373871
(E)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
CID 6861753
(E)-N-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 5351051
N-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
N-(3-morpholin-4-ylpropyl)-1-(2-nitrophenyl)methanimine
CID 25268897
(E)-N-[3-[(4-chlorophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-yl]-1-(2-nitrophenyl)methanimine
CID 6892217
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 6886763
3-(2-chlorophenyl)-4-[(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1424163
6-tert-butyl-4-[(E)-(2-nitrophenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6880483
3-tert-butyl-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9411822
(1R,2S,6S,7R)-4-[(Z)-(2-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98139920
4-[(Z)-(2-nitrophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6002521

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide?
The IUPAC name of (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide (CID 12512165) is (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide.
What is the SMILES notation for (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide?
The canonical SMILES for (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide is Br.C#CCSC1=NCCN1/N=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide?
The InChIKey is OVQYBHSTKCMFQV-GYVLLFFHSA-N. The full InChI is InChI=1S/C13H12N4O2S.BrH/c1-2-9-20-13-14-7-8-16(13)15-10-11-5-3-4-6-12(11)17(18)19;/h1,3-6,10H,7-9H2;1H/b15-10+;.
What are the key properties of (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide?
(E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide has a molecular weight of 369.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-nitrophenyl)-N-(2-prop-2-ynylsulfanyl-4,5-dihydroimidazol-1-yl)methanimine;hydrobromide is sourced from PubChem (CID 12512165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).