CID 154674112

C8H11N3O3S — CID 154674112

IUPAC—
SMILESC=[S-](=O)NC(=O)c1cc[n+](CCO)nc1
InChIInChI=1S/C8H10N3O3S/c1-15(14)10-8(13)7-2-3-11(4-5-12)9-6-7/h2-3,6,12H,1,4-5H2/q-1/p+1
InChIKeyKZUDGPFHLXFSQK-UHFFFAOYSA-O
MW229.26 g/mol
LogP-1.60
Rot. Bonds4

About CID 154674112

CID 154674112 (PubChem CID 154674112) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol.

Molecular Properties

Compound NameCID 154674112
PubChem CID154674112
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name—
SMILESC=[S-](=O)NC(=O)c1cc[n+](CCO)nc1
InChIInChI=1S/C8H10N3O3S/c1-15(14)10-8(13)7-2-3-11(4-5-12)9-6-7/h2-3,6,12H,1,4-5H2/q-1/p+1
InChIKeyKZUDGPFHLXFSQK-UHFFFAOYSA-O
XLogP-1.60
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 154674112 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[4-(methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146615813
3-[4-[(1-Hydroxy-2-methylpropan-2-yl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 146615837
2-[4-(Ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl sulfate
CID 146616043
2-[4-(Ethylcarbamoyl)pyridazin-1-ium-1-yl]ethyl hydrogen sulfate
CID 146616044
3-[4-(Prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]propyl sulfate
CID 146616207
2-[4-(Prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146616525
2-[4-(Prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 146616526
2-[4-(Methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 150823015
2-[4-(Methylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonic acid
CID 150823016
2-[4-(2-Methoxyethylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 153586155
Methyl 2-[4-(2-hydroxyethylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 153586162
3-[4-(Ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-hydroxypropane-1-sulfonate
CID 153586222

Frequently Asked Questions

What is the IUPAC name of CID 154674112?
The IUPAC name of CID 154674112 (CID 154674112) is not available.
What is the SMILES notation for CID 154674112?
The canonical SMILES for CID 154674112 is C=[S-](=O)NC(=O)c1cc[n+](CCO)nc1.
What is the InChIKey of CID 154674112?
The InChIKey is KZUDGPFHLXFSQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N3O3S/c1-15(14)10-8(13)7-2-3-11(4-5-12)9-6-7/h2-3,6,12H,1,4-5H2/q-1/p+1.
What are the key properties of CID 154674112?
CID 154674112 has a molecular weight of 229.26 g/mol, XLogP of -1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154674112 is sourced from PubChem (CID 154674112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).