N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine

C6H6ClN3S — CID 130611837

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nnsc1Cl
InChIInChI=1S/C6H6ClN3S/c1-2-3-8-4-5-6(7)11-10-9-5/h1,8H,3-4H2
InChIKeyWKCJGCNGUQDIGC-UHFFFAOYSA-N
MW187.66 g/mol
LogP0.91
Rot. Bonds3

About N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine

N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 130611837) has the molecular formula C6H6ClN3S and a molecular weight of 187.66 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID130611837
Molecular FormulaC6H6ClN3S
Molecular Weight187.66 g/mol
Exact Mass187.00
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1nnsc1Cl
InChIInChI=1S/C6H6ClN3S/c1-2-3-8-4-5-6(7)11-10-9-5/h1,8H,3-4H2
InChIKeyWKCJGCNGUQDIGC-UHFFFAOYSA-N
XLogP0.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.66
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(5-chlorothiadiazol-4-yl)methylamino]propanoic acid
CID 43466600
(5-chlorothiadiazol-4-yl)methanamine
CID 84649351
(2S)-2-[(5-chlorothiadiazol-4-yl)methylamino]-3,3-dimethylbutanamide
CID 71983348
N-[(5-chlorothiadiazol-4-yl)methyl]-N-ethylethanamine
CID 43408555
5-chloro-4-(methylsulfonylmethyl)thiadiazole
CID 130992217
N-[(5-chloro-1,3-thiazol-2-yl)methyl]prop-2-yn-1-amine
CID 104878439
5-chloro-4-(3-methylbutan-2-ylsulfanylmethyl)thiadiazole
CID 103706153
N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylpentan-3-amine
CID 43423611
2-[(5-chlorothiadiazol-4-yl)methyl-propylamino]ethanol
CID 60696603
N-(2H-tetrazol-5-ylmethyl)prop-2-yn-1-amine
CID 63951089
4-(butoxymethyl)-5-chlorothiadiazole
CID 43625662
N-[(5-chlorothiadiazol-4-yl)methyl]-N,2-dimethylpropan-1-amine
CID 43625556

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine (CID 130611837) is N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine is C#CCNCc1nnsc1Cl.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is WKCJGCNGUQDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3S/c1-2-3-8-4-5-6(7)11-10-9-5/h1,8H,3-4H2.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine?
N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 187.66 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 130611837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).