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

C13H14N4S2 — CID 7449027

IUPAC4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C13H14N4S2/c14-8-4-5-9-18-13-17-16-12(19-13)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2,(H,15,16)
InChIKeyVNOIVTRMXMQFQZ-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.55
Rot. Bonds7

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

4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (PubChem CID 7449027) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
PubChem CID7449027
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(NCc2ccccc2)s1
InChIInChI=1S/C13H14N4S2/c14-8-4-5-9-18-13-17-16-12(19-13)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2,(H,15,16)
InChIKeyVNOIVTRMXMQFQZ-UHFFFAOYSA-N
XLogP3.55
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.55
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

4-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 30932144
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7855233
N-benzyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2113200
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 9379522
N-benzyl-5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 4011743
5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
CID 112779434
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9327607
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 30989026
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39414090

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile (CID 7449027) is 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is N#CCCCSc1nnc(NCc2ccccc2)s1.
What is the InChIKey of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
The InChIKey is VNOIVTRMXMQFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S2/c14-8-4-5-9-18-13-17-16-12(19-13)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2,(H,15,16).
What are the key properties of 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile?
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile has a molecular weight of 290.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 7449027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).