N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine

C7H9N3S — CID 130815395

IUPACN-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCc1cnsn1
InChIInChI=1S/C7H9N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h6,8H,4-5H2,1H3
InChIKeyDHAMPYIDOAAKOZ-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.65
Rot. Bonds3

About N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine

N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine (PubChem CID 130815395) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine
PubChem CID130815395
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC NameN-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCc1cnsn1
InChIInChI=1S/C7H9N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h6,8H,4-5H2,1H3
InChIKeyDHAMPYIDOAAKOZ-UHFFFAOYSA-N
XLogP0.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.65
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

2,2,2-trifluoro-N-(1,2,5-thiadiazol-3-ylmethyl)ethanamine
CID 79501465
2,2-difluoro-N-(1,2,5-thiadiazol-3-ylmethyl)ethanamine
CID 115406965
N'-(1,2,5-thiadiazol-3-ylmethyl)ethane-1,2-diamine
CID 14009885
2-(1,2,5-Thiadiazol-3-ylmethylamino)ethanethiol
CID 21698372
N-methyl-1-(1,2,5-thiadiazol-3-yl)methanamine
CID 79496495
N-(1,2,5-thiadiazol-3-ylmethyl)ethanamine
CID 79496496
N-(1,2,5-thiadiazol-3-ylmethyl)butan-1-amine
CID 79500662
N-(1,2,5-thiadiazol-3-ylmethyl)cyclopentanamine
CID 79500663
1-cyclopropyl-N-(1,2,5-thiadiazol-3-ylmethyl)methanamine
CID 79501289
N-(1,2,5-thiadiazol-3-ylmethyl)butan-2-amine
CID 79501466
3-(Piperazin-1-ylmethyl)-1,2,5-thiadiazole
CID 79501627
N-(1,2,5-thiadiazol-3-ylmethyl)propan-1-amine
CID 79501921

Frequently Asked Questions

What is the IUPAC name of N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine?
The IUPAC name of N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine (CID 130815395) is N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine.
What is the SMILES notation for N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine?
The canonical SMILES for N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine is CC#CCNCc1cnsn1.
What is the InChIKey of N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine?
The InChIKey is DHAMPYIDOAAKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-3-4-8-5-7-6-9-11-10-7/h6,8H,4-5H2,1H3.
What are the key properties of N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine?
N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine has a molecular weight of 167.24 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine is sourced from PubChem (CID 130815395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).