hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate

C7H12N4O2S — CID 66339169

IUPAChydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCn1ccnc1SCCC(=O)ONN
InChIInChI=1S/C7H12N4O2S/c1-11-4-3-9-7(11)14-5-2-6(12)13-10-8/h3-4,10H,2,5,8H2,1H3
InChIKeyKBPFYDNOTAFSGQ-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.18
Rot. Bonds5

About hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate

hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate (PubChem CID 66339169) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namehydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
PubChem CID66339169
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Namehydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
SMILESCn1ccnc1SCCC(=O)ONN
InChIInChI=1S/C7H12N4O2S/c1-11-4-3-9-7(11)14-5-2-6(12)13-10-8/h3-4,10H,2,5,8H2,1H3
InChIKeyKBPFYDNOTAFSGQ-UHFFFAOYSA-N
XLogP-0.18
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
N-(4-ethoxyphenyl)-3-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 23973496
hydrazinyl 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 66336779
hydrazinyl 3-[(3-amino-2-pyridinyl)sulfanyl]propanoate
CID 66338434
5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
CID 123173965
hydrazinyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 66337524
5-[(1-methylimidazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 63580775
methyl 2,2-dimethyl-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 79622717
2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
CID 116694595
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63580957

Frequently Asked Questions

What is the IUPAC name of hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The IUPAC name of hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate (CID 66339169) is hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate.
What is the SMILES notation for hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The canonical SMILES for hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate is Cn1ccnc1SCCC(=O)ONN.
What is the InChIKey of hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
The InChIKey is KBPFYDNOTAFSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-11-4-3-9-7(11)14-5-2-6(12)13-10-8/h3-4,10H,2,5,8H2,1H3.
What are the key properties of hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate?
hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate has a molecular weight of 216.27 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate is sourced from PubChem (CID 66339169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).