2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid

C9H14N4O2S2 — CID 57083920

IUPAC2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
SMILESCc1[nH]cnc1CSCCNNC(=S)C(=O)O
InChIInChI=1S/C9H14N4O2S2/c1-6-7(11-5-10-6)4-17-3-2-12-13-8(16)9(14)15/h5,12H,2-4H2,1H3,(H,10,11)(H,13,16)(H,14,15)
InChIKeySHZDJVDJLOGPDV-UHFFFAOYSA-N
MW274.37 g/mol
LogP0.46
Rot. Bonds6

About 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid

2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid (PubChem CID 57083920) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid.

Molecular Properties

Compound Name2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
PubChem CID57083920
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Name2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid
SMILESCc1[nH]cnc1CSCCNNC(=S)C(=O)O
InChIInChI=1S/C9H14N4O2S2/c1-6-7(11-5-10-6)4-17-3-2-12-13-8(16)9(14)15/h5,12H,2-4H2,1H3,(H,10,11)(H,13,16)(H,14,15)
InChIKeySHZDJVDJLOGPDV-UHFFFAOYSA-N
XLogP0.46
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]acetic acid
CID 15595237
3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid
CID 15595244
Copper(II)-cimetidine-alanine complex
CID 3082730
2-amino-2-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylimino]acetic acid
CID 20466709
2-aminoacetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 9862196
3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]propanoic acid
CID 13775986
N-Amino-N'-[2-(4-methyl-5-imidazolylmethylthio)ethyl]thiourea
CID 20464646
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid
CID 20466682
2-[[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]sulfanylamino]-2-oxoacetic acid
CID 20466715
acetic acid;1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CID 24886963
N-[2-(5-methyl-4-imidazolylmethylthio)ethylamino]thiooxamic acid
CID 53956498
2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-2-methyliminoacetic acid;hydrochloride
CID 70512922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid?
The IUPAC name of 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid (CID 57083920) is 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid.
What is the SMILES notation for 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid?
The canonical SMILES for 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid is Cc1[nH]cnc1CSCCNNC(=S)C(=O)O.
What is the InChIKey of 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid?
The InChIKey is SHZDJVDJLOGPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c1-6-7(11-5-10-6)4-17-3-2-12-13-8(16)9(14)15/h5,12H,2-4H2,1H3,(H,10,11)(H,13,16)(H,14,15).
What are the key properties of 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid?
2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid has a molecular weight of 274.37 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]hydrazinyl]-2-sulfanylideneacetic acid is sourced from PubChem (CID 57083920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).