3-azidopropanethioyl chloride

C3H4ClN3S — CID 21407749

IUPAC3-azidopropanethioyl chloride
SMILES[N-]=[N+]=NCCC(=S)Cl
InChIInChI=1S/C3H4ClN3S/c4-3(8)1-2-6-7-5/h1-2H2
InChIKeyPXZBZFOKCFDZLI-UHFFFAOYSA-N
MW149.61 g/mol
LogP2.25
Rot. Bonds3

About 3-azidopropanethioyl chloride

3-azidopropanethioyl chloride (PubChem CID 21407749) has the molecular formula C3H4ClN3S and a molecular weight of 149.61 g/mol. Its IUPAC name is 3-azidopropanethioyl chloride.

Molecular Properties

Compound Name3-azidopropanethioyl chloride
PubChem CID21407749
Molecular FormulaC3H4ClN3S
Molecular Weight149.61 g/mol
Exact Mass148.98
IUPAC Name3-azidopropanethioyl chloride
SMILES[N-]=[N+]=NCCC(=S)Cl
InChIInChI=1S/C3H4ClN3S/c4-3(8)1-2-6-7-5/h1-2H2
InChIKeyPXZBZFOKCFDZLI-UHFFFAOYSA-N
XLogP2.25
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.61
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-azidoethyl)-N-methylcarbamothioyl chloride
CID 178136841
4-azidobutanoyl chloride
CID 11105514
6-azidohexanoyl chloride
CID 14580383
3-azidopropane-1-sulfonimidic acid
CID 139438581
CID 167612396
CID 167612396
3-azidopropan-1-ol
CID 10996974
1,14-diazidotetradecane
CID 146463967
3-(2-azidoethylamino)propanamide
CID 89151480
1-azido-7-(7-azido-4-oxoheptoxy)heptan-4-one
CID 157229574
6-azidohexan-1-ol
CID 11051778
8-azidooctan-1-ol
CID 11789665
10-azidodecan-1-ol
CID 4641376

Frequently Asked Questions

What is the IUPAC name of 3-azidopropanethioyl chloride?
The IUPAC name of 3-azidopropanethioyl chloride (CID 21407749) is 3-azidopropanethioyl chloride.
What is the SMILES notation for 3-azidopropanethioyl chloride?
The canonical SMILES for 3-azidopropanethioyl chloride is [N-]=[N+]=NCCC(=S)Cl.
What is the InChIKey of 3-azidopropanethioyl chloride?
The InChIKey is PXZBZFOKCFDZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClN3S/c4-3(8)1-2-6-7-5/h1-2H2.
What are the key properties of 3-azidopropanethioyl chloride?
3-azidopropanethioyl chloride has a molecular weight of 149.61 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropanethioyl chloride is sourced from PubChem (CID 21407749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).