N-(2-azidoethyl)-N-methylcarbamothioyl chloride

C4H7ClN4S — CID 178136841

IUPACN-(2-azidoethyl)-N-methylcarbamothioyl chloride
SMILESCN(CCN=[N+]=[N-])C(=S)Cl
InChIInChI=1S/C4H7ClN4S/c1-9(4(5)10)3-2-7-8-6/h2-3H2,1H3
InChIKeyDBJRYBDLQZSXNR-UHFFFAOYSA-N
MW178.65 g/mol
LogP1.75
Rot. Bonds3

About N-(2-azidoethyl)-N-methylcarbamothioyl chloride

N-(2-azidoethyl)-N-methylcarbamothioyl chloride (PubChem CID 178136841) has the molecular formula C4H7ClN4S and a molecular weight of 178.65 g/mol. Its IUPAC name is N-(2-azidoethyl)-N-methylcarbamothioyl chloride.

Molecular Properties

Compound NameN-(2-azidoethyl)-N-methylcarbamothioyl chloride
PubChem CID178136841
Molecular FormulaC4H7ClN4S
Molecular Weight178.65 g/mol
Exact Mass178.01
IUPAC NameN-(2-azidoethyl)-N-methylcarbamothioyl chloride
SMILESCN(CCN=[N+]=[N-])C(=S)Cl
InChIInChI=1S/C4H7ClN4S/c1-9(4(5)10)3-2-7-8-6/h2-3H2,1H3
InChIKeyDBJRYBDLQZSXNR-UHFFFAOYSA-N
XLogP1.75
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.65
LogP ≤ 51.75
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-azidoethyl)-N,N'-dimethylethane-1,2-diamine
CID 91379196
3-azidopropanethioyl chloride
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N-(2-azidoethyl)-N,2-dimethylpropan-2-amine
CID 131223244
N-(2-azidoethyl)-2-[2-(2-methoxyethoxy)ethoxy]-N-methylacetamide
CID 162694868
2-[bis(2-azidoethyl)amino]ethanol
CID 91611711
2-[2-azidoethyl(ethyl)amino]ethanol
CID 61396589
3-azido-N-[(E)-[3-azidopropyl(methyl)amino]diazenyl]-N-methylpropan-1-amine
CID 146437284
4-azido-N-(2-hydroxyethyl)-N-methylbutanamide
CID 59565923
N-(2-azidoethyl)-N-methylcycloheptanamine
CID 61396550
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-N,N-dimethylethanamine
CID 150469867
4-azidobutanoyl chloride
CID 11105514
N-(2-azidoethyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 62983621

Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-N-methylcarbamothioyl chloride?
The IUPAC name of N-(2-azidoethyl)-N-methylcarbamothioyl chloride (CID 178136841) is N-(2-azidoethyl)-N-methylcarbamothioyl chloride.
What is the SMILES notation for N-(2-azidoethyl)-N-methylcarbamothioyl chloride?
The canonical SMILES for N-(2-azidoethyl)-N-methylcarbamothioyl chloride is CN(CCN=[N+]=[N-])C(=S)Cl.
What is the InChIKey of N-(2-azidoethyl)-N-methylcarbamothioyl chloride?
The InChIKey is DBJRYBDLQZSXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7ClN4S/c1-9(4(5)10)3-2-7-8-6/h2-3H2,1H3.
What are the key properties of N-(2-azidoethyl)-N-methylcarbamothioyl chloride?
N-(2-azidoethyl)-N-methylcarbamothioyl chloride has a molecular weight of 178.65 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-N-methylcarbamothioyl chloride is sourced from PubChem (CID 178136841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).