4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile

C10H16N4S2 — CID 30932144

IUPAC4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESCC(C)CNc1nnc(SCCCC#N)s1
InChIInChI=1S/C10H16N4S2/c1-8(2)7-12-9-13-14-10(16-9)15-6-4-3-5-11/h8H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyLIKFKCVYYNETQX-UHFFFAOYSA-N
MW256.40 g/mol
LogP3.00
Rot. Bonds7

About 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile

4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (PubChem CID 30932144) has the molecular formula C10H16N4S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
PubChem CID30932144
Molecular FormulaC10H16N4S2
Molecular Weight256.40 g/mol
Exact Mass256.08
IUPAC Name4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESCC(C)CNc1nnc(SCCCC#N)s1
InChIInChI=1S/C10H16N4S2/c1-8(2)7-12-9-13-14-10(16-9)15-6-4-3-5-11/h8H,3-4,6-7H2,1-2H3,(H,12,13)
InChIKeyLIKFKCVYYNETQX-UHFFFAOYSA-N
XLogP3.00
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613691
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 9379522
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7449027
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581
5-[2-(4-methoxyphenyl)ethylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 30932208
5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
CID 112779434
2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylacetamide
CID 9379650
N-acetyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9379661
N-ethyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27987886
(2R)-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylpropanenitrile
CID 9379597
5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (CID 30932144) is 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is CC(C)CNc1nnc(SCCCC#N)s1.
What is the InChIKey of 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The InChIKey is LIKFKCVYYNETQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S2/c1-8(2)7-12-9-13-14-10(16-9)15-6-4-3-5-11/h8H,3-4,6-7H2,1-2H3,(H,12,13).
What are the key properties of 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile has a molecular weight of 256.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 30932144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).