4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine

C7H12ClN3OS — CID 43808242

IUPAC4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine
SMILESCCOCCCNc1nsnc1Cl
InChIInChI=1S/C7H12ClN3OS/c1-2-12-5-3-4-9-7-6(8)10-13-11-7/h2-5H2,1H3,(H,9,11)
InChIKeyKEEPRHPFYMXPHR-UHFFFAOYSA-N
MW221.71 g/mol
LogP2.03
Rot. Bonds6

About 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine

4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine (PubChem CID 43808242) has the molecular formula C7H12ClN3OS and a molecular weight of 221.71 g/mol. Its IUPAC name is 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound Name4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine
PubChem CID43808242
Molecular FormulaC7H12ClN3OS
Molecular Weight221.71 g/mol
Exact Mass221.04
IUPAC Name4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine
SMILESCCOCCCNc1nsnc1Cl
InChIInChI=1S/C7H12ClN3OS/c1-2-12-5-3-4-9-7-6(8)10-13-11-7/h2-5H2,1H3,(H,9,11)
InChIKeyKEEPRHPFYMXPHR-UHFFFAOYSA-N
XLogP2.03
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine?
The IUPAC name of 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine (CID 43808242) is 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine?
The canonical SMILES for 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine is CCOCCCNc1nsnc1Cl.
What is the InChIKey of 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine?
The InChIKey is KEEPRHPFYMXPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3OS/c1-2-12-5-3-4-9-7-6(8)10-13-11-7/h2-5H2,1H3,(H,9,11).
What are the key properties of 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine?
4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine has a molecular weight of 221.71 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethoxypropyl)-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 43808242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).