3-(thiadiazol-4-ylmethylamino)propanenitrile

C6H8N4S — CID 43664080

IUPAC3-(thiadiazol-4-ylmethylamino)propanenitrile
SMILESN#CCCNCc1csnn1
InChIInChI=1S/C6H8N4S/c7-2-1-3-8-4-6-5-11-10-9-6/h5,8H,1,3-4H2
InChIKeyIFCWGYUOQDGQLA-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.54
Rot. Bonds4

About 3-(thiadiazol-4-ylmethylamino)propanenitrile

3-(thiadiazol-4-ylmethylamino)propanenitrile (PubChem CID 43664080) has the molecular formula C6H8N4S and a molecular weight of 168.22 g/mol. Its IUPAC name is 3-(thiadiazol-4-ylmethylamino)propanenitrile.

Molecular Properties

Compound Name3-(thiadiazol-4-ylmethylamino)propanenitrile
PubChem CID43664080
Molecular FormulaC6H8N4S
Molecular Weight168.22 g/mol
Exact Mass168.05
IUPAC Name3-(thiadiazol-4-ylmethylamino)propanenitrile
SMILESN#CCCNCc1csnn1
InChIInChI=1S/C6H8N4S/c7-2-1-3-8-4-6-5-11-10-9-6/h5,8H,1,3-4H2
InChIKeyIFCWGYUOQDGQLA-UHFFFAOYSA-N
XLogP0.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(thiadiazol-4-yl)acetonitrile
CID 23165058
4-[(thiadiazol-4-ylmethylamino)methyl]benzonitrile
CID 60917958
N-(thiadiazol-4-ylmethyl)but-2-yn-1-amine
CID 115908801
3-methylsulfanyl-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 63983801
1-[(thiadiazol-4-ylmethylamino)methyl]cyclobutan-1-ol
CID 115907322
3-methoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43664030
N'-butan-2-yl-N'-methyl-N-(thiadiazol-4-ylmethyl)ethane-1,2-diamine
CID 115906003
N-[2-(thiadiazol-4-ylmethylamino)ethyl]acetamide
CID 43664056
2-pyrrolidin-1-yl-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43663994
2,2-difluoro-N-(thiadiazol-4-ylmethyl)ethanamine
CID 115405649
2-butoxy-N-(thiadiazol-4-ylmethyl)ethanamine
CID 61169519
4,4-dimethyl-N-(thiadiazol-4-ylmethyl)pent-2-yn-1-amine
CID 130899017

Frequently Asked Questions

What is the IUPAC name of 3-(thiadiazol-4-ylmethylamino)propanenitrile?
The IUPAC name of 3-(thiadiazol-4-ylmethylamino)propanenitrile (CID 43664080) is 3-(thiadiazol-4-ylmethylamino)propanenitrile.
What is the SMILES notation for 3-(thiadiazol-4-ylmethylamino)propanenitrile?
The canonical SMILES for 3-(thiadiazol-4-ylmethylamino)propanenitrile is N#CCCNCc1csnn1.
What is the InChIKey of 3-(thiadiazol-4-ylmethylamino)propanenitrile?
The InChIKey is IFCWGYUOQDGQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S/c7-2-1-3-8-4-6-5-11-10-9-6/h5,8H,1,3-4H2.
What are the key properties of 3-(thiadiazol-4-ylmethylamino)propanenitrile?
3-(thiadiazol-4-ylmethylamino)propanenitrile has a molecular weight of 168.22 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiadiazol-4-ylmethylamino)propanenitrile is sourced from PubChem (CID 43664080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).