5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile

C15H18N4S2 — CID 112779434

IUPAC5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
SMILESCc1cccc(Nc2nnc(SCCCCC#N)s2)c1C
InChIInChI=1S/C15H18N4S2/c1-11-7-6-8-13(12(11)2)17-14-18-19-15(21-14)20-10-5-3-4-9-16/h6-8H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyOMFSWEJJZKARIK-UHFFFAOYSA-N
MW318.47 g/mol
LogP4.68
Rot. Bonds7

About 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile

5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile (PubChem CID 112779434) has the molecular formula C15H18N4S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
PubChem CID112779434
Molecular FormulaC15H18N4S2
Molecular Weight318.47 g/mol
Exact Mass318.10
IUPAC Name5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile
SMILESCc1cccc(Nc2nnc(SCCCCC#N)s2)c1C
InChIInChI=1S/C15H18N4S2/c1-11-7-6-8-13(12(11)2)17-14-18-19-15(21-14)20-10-5-3-4-9-16/h6-8H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyOMFSWEJJZKARIK-UHFFFAOYSA-N
XLogP4.68
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 54.68
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

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 2699822
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-(2,3-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41479375
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581
N-(2,3-dimethylphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16578352
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699
N-(2,3-dimethylphenyl)-5-[(1-propyltetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 9483794
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9483825
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2455917
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7449027
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile?
The IUPAC name of 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile (CID 112779434) is 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile?
The canonical SMILES for 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile is Cc1cccc(Nc2nnc(SCCCCC#N)s2)c1C.
What is the InChIKey of 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile?
The InChIKey is OMFSWEJJZKARIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2/c1-11-7-6-8-13(12(11)2)17-14-18-19-15(21-14)20-10-5-3-4-9-16/h6-8H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile?
5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile has a molecular weight of 318.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentanenitrile is sourced from PubChem (CID 112779434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).