N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine

C7H7ClN2S — CID 104878439

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ncc(Cl)s1
InChIInChI=1S/C7H7ClN2S/c1-2-3-9-5-7-10-4-6(8)11-7/h1,4,9H,3,5H2
InChIKeySYQWNRCVFXQZBT-UHFFFAOYSA-N
MW186.67 g/mol
LogP1.52
Rot. Bonds3

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine (PubChem CID 104878439) has the molecular formula C7H7ClN2S and a molecular weight of 186.67 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
PubChem CID104878439
Molecular FormulaC7H7ClN2S
Molecular Weight186.67 g/mol
Exact Mass186.00
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ncc(Cl)s1
InChIInChI=1S/C7H7ClN2S/c1-2-3-9-5-7-10-4-6(8)11-7/h1,4,9H,3,5H2
InChIKeySYQWNRCVFXQZBT-UHFFFAOYSA-N
XLogP1.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.67
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104881401
N-[(5-chloro-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 130736430
N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 66223891
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(thian-4-yl)methanamine
CID 104879104
3-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2-methylpropane-1,2-diol
CID 107124089
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(2-ethylphenyl)methanamine
CID 104879207
4-[(5-chloro-1,3-thiazol-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 104879273
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(4-fluoro-3,5-dimethylphenyl)methanamine
CID 104879334
1-(5-chloro-1,3-thiazol-2-yl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 104879340
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(1-methylpyrazol-4-yl)methanamine
CID 104878846
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 104878338

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine (CID 104878439) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine is C#CCNCc1ncc(Cl)s1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine?
The InChIKey is SYQWNRCVFXQZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2S/c1-2-3-9-5-7-10-4-6(8)11-7/h1,4,9H,3,5H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine has a molecular weight of 186.67 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 104878439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).