N-(3-chloropropyl)-1,3-thiazol-2-amine

C6H9ClN2S — CID 65030400

IUPACN-(3-chloropropyl)-1,3-thiazol-2-amine
SMILESClCCCNc1nccs1
InChIInChI=1S/C6H9ClN2S/c7-2-1-3-8-6-9-4-5-10-6/h4-5H,1-3H2,(H,8,9)
InChIKeyNSIGVBGTQUVETC-UHFFFAOYSA-N
MW176.67 g/mol
LogP2.18
Rot. Bonds4

About N-(3-chloropropyl)-1,3-thiazol-2-amine

N-(3-chloropropyl)-1,3-thiazol-2-amine (PubChem CID 65030400) has the molecular formula C6H9ClN2S and a molecular weight of 176.67 g/mol. Its IUPAC name is N-(3-chloropropyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloropropyl)-1,3-thiazol-2-amine
PubChem CID65030400
Molecular FormulaC6H9ClN2S
Molecular Weight176.67 g/mol
Exact Mass176.02
IUPAC NameN-(3-chloropropyl)-1,3-thiazol-2-amine
SMILESClCCCNc1nccs1
InChIInChI=1S/C6H9ClN2S/c7-2-1-3-8-6-9-4-5-10-6/h4-5H,1-3H2,(H,8,9)
InChIKeyNSIGVBGTQUVETC-UHFFFAOYSA-N
XLogP2.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.67
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chloropropyl)-1,3-thiazol-2-amine (CID 65030400) is N-(3-chloropropyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chloropropyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chloropropyl)-1,3-thiazol-2-amine is ClCCCNc1nccs1.
What is the InChIKey of N-(3-chloropropyl)-1,3-thiazol-2-amine?
The InChIKey is NSIGVBGTQUVETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2S/c7-2-1-3-8-6-9-4-5-10-6/h4-5H,1-3H2,(H,8,9).
What are the key properties of N-(3-chloropropyl)-1,3-thiazol-2-amine?
N-(3-chloropropyl)-1,3-thiazol-2-amine has a molecular weight of 176.67 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 65030400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).