2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile

C13H20N4S3 — CID 106805516

IUPAC2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
SMILESCCC(C#N)(CCCSc1nnc(SC)s1)NC1CC1
InChIInChI=1S/C13H20N4S3/c1-3-13(9-14,15-10-5-6-10)7-4-8-19-12-17-16-11(18-2)20-12/h10,15H,3-8H2,1-2H3
InChIKeyFFXXVRROFGPYCY-UHFFFAOYSA-N
MW328.53 g/mol
LogP3.56
Rot. Bonds9

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

2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile (PubChem CID 106805516) has the molecular formula C13H20N4S3 and a molecular weight of 328.53 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
PubChem CID106805516
Molecular FormulaC13H20N4S3
Molecular Weight328.53 g/mol
Exact Mass328.09
IUPAC Name2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile
SMILESCCC(C#N)(CCCSc1nnc(SC)s1)NC1CC1
InChIInChI=1S/C13H20N4S3/c1-3-13(9-14,15-10-5-6-10)7-4-8-19-12-17-16-11(18-2)20-12/h10,15H,3-8H2,1-2H3
InChIKeyFFXXVRROFGPYCY-UHFFFAOYSA-N
XLogP3.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.56
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-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
2-Methyl-2-(propan-2-ylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
CID 61921993
2-(Cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexanenitrile
CID 61922196
2-(Ethylamino)-2-methyl-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanenitrile
CID 61922612

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile (CID 106805516) is 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile is CCC(C#N)(CCCSc1nnc(SC)s1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile?
The InChIKey is FFXXVRROFGPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S3/c1-3-13(9-14,15-10-5-6-10)7-4-8-19-12-17-16-11(18-2)20-12/h10,15H,3-8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile?
2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile has a molecular weight of 328.53 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-ethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 106805516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).