N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine

C7H9N3S — CID 115908801

IUPACN-(thiadiazol-4-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCc1csnn1
InChIInChI=1S/C7H9N3S/c1-2-3-4-8-5-7-6-11-10-9-7/h6,8H,4-5H2,1H3
InChIKeyNDYMPVMNSAYZFJ-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.65
Rot. Bonds3

About N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine

N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine (PubChem CID 115908801) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-(thiadiazol-4-ylmethyl)but-2-yn-1-amine
PubChem CID115908801
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC NameN-(thiadiazol-4-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCc1csnn1
InChIInChI=1S/C7H9N3S/c1-2-3-4-8-5-7-6-11-10-9-7/h6,8H,4-5H2,1H3
InChIKeyNDYMPVMNSAYZFJ-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

4,4-dimethyl-N-(thiadiazol-4-ylmethyl)pent-2-yn-1-amine
CID 130899017
3-(thiadiazol-4-ylmethylamino)propanenitrile
CID 43664080
2,2-difluoro-N-(thiadiazol-4-ylmethyl)ethanamine
CID 115405649
3-methyl-1-(thiadiazol-4-ylmethylamino)pentan-2-ol
CID 115907114
1-[(thiadiazol-4-ylmethylamino)methyl]cyclobutan-1-ol
CID 115907322
3-methoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43664030
3-methylsulfanyl-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 63983801
N-(1,2,5-thiadiazol-3-ylmethyl)but-2-yn-1-amine
CID 130815395
N-[2-(thiadiazol-4-ylmethylamino)ethyl]acetamide
CID 43664056
4-[(thiadiazol-4-ylmethylamino)methyl]benzonitrile
CID 60917958
N-[(1-propylcyclopropyl)methyl]-1-(thiadiazol-4-yl)methanamine
CID 115908300
2-butoxy-N-(thiadiazol-4-ylmethyl)ethanamine
CID 61169519

Frequently Asked Questions

What is the IUPAC name of N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine?
The IUPAC name of N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine (CID 115908801) is N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine.
What is the SMILES notation for N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine?
The canonical SMILES for N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine is CC#CCNCc1csnn1.
What is the InChIKey of N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine?
The InChIKey is NDYMPVMNSAYZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-3-4-8-5-7-6-11-10-9-7/h6,8H,4-5H2,1H3.
What are the key properties of N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine?
N-(thiadiazol-4-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-(thiadiazol-4-ylmethyl)but-2-yn-1-amine is sourced from PubChem (CID 115908801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).