2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile

C13H22N4S3 — CID 115383408

IUPAC2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
SMILESCSc1nnc(SCCCCC(C)(C#N)NC(C)C)s1
InChIInChI=1S/C13H22N4S3/c1-10(2)15-13(3,9-14)7-5-6-8-19-12-17-16-11(18-4)20-12/h10,15H,5-8H2,1-4H3
InChIKeyVCVJYHPXMWJENS-UHFFFAOYSA-N
MW330.55 g/mol
LogP3.80
Rot. Bonds9

About 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile

2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile (PubChem CID 115383408) has the molecular formula C13H22N4S3 and a molecular weight of 330.55 g/mol. Its IUPAC name is 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile.

Molecular Properties

Compound Name2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
PubChem CID115383408
Molecular FormulaC13H22N4S3
Molecular Weight330.55 g/mol
Exact Mass330.10
IUPAC Name2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
SMILESCSc1nnc(SCCCCC(C)(C#N)NC(C)C)s1
InChIInChI=1S/C13H22N4S3/c1-10(2)15-13(3,9-14)7-5-6-8-19-12-17-16-11(18-4)20-12/h10,15H,5-8H2,1-4H3
InChIKeyVCVJYHPXMWJENS-UHFFFAOYSA-N
XLogP3.80
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
CID 61920959
2-(Cyclopropylamino)-2-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
CID 61920960
2-Methyl-2-(methylamino)-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanenitrile
CID 61921162
2-(Ethylamino)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanenitrile
CID 61921163
2-Methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexanenitrile
CID 61921368
2-Methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
CID 61921369
2-(Cyclopropylamino)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanenitrile
CID 61921370
2-Methyl-2-(propan-2-ylamino)-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanenitrile
CID 61921780
2-(Cyclopropylamino)-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanenitrile
CID 61921781
2-Methyl-2-(methylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
CID 61921783
2-(Ethylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
CID 61921991
2-Methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
CID 61921992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile?
The IUPAC name of 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile (CID 115383408) is 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile.
What is the SMILES notation for 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile?
The canonical SMILES for 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile is CSc1nnc(SCCCCC(C)(C#N)NC(C)C)s1.
What is the InChIKey of 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile?
The InChIKey is VCVJYHPXMWJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S3/c1-10(2)15-13(3,9-14)7-5-6-8-19-12-17-16-11(18-4)20-12/h10,15H,5-8H2,1-4H3.
What are the key properties of 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile?
2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile has a molecular weight of 330.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile is sourced from PubChem (CID 115383408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).