2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile

C14H16N4S2 — CID 116693459

IUPAC2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile
SMILESCNC(C#N)(CCSc1nc(C)ns1)c1ccccc1
InChIInChI=1S/C14H16N4S2/c1-11-17-13(20-18-11)19-9-8-14(10-15,16-2)12-6-4-3-5-7-12/h3-7,16H,8-9H2,1-2H3
InChIKeyFFAKQTDKHULDND-UHFFFAOYSA-N
MW304.44 g/mol
LogP2.97
Rot. Bonds6

About 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile

2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile (PubChem CID 116693459) has the molecular formula C14H16N4S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile
PubChem CID116693459
Molecular FormulaC14H16N4S2
Molecular Weight304.44 g/mol
Exact Mass304.08
IUPAC Name2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile
SMILESCNC(C#N)(CCSc1nc(C)ns1)c1ccccc1
InChIInChI=1S/C14H16N4S2/c1-11-17-13(20-18-11)19-9-8-14(10-15,16-2)12-6-4-3-5-7-12/h3-7,16H,8-9H2,1-2H3
InChIKeyFFAKQTDKHULDND-UHFFFAOYSA-N
XLogP2.97
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methylamino)-4-(2-methyloxolan-3-yl)sulfanyl-2-phenylbutanenitrile
CID 107754855
4-butoxy-2-(methylamino)-2-phenylbutanenitrile
CID 116692934
4-(1,3-oxazol-2-ylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butanenitrile
CID 106924647
2-(ethylamino)-4-methylsulfanyl-2-phenylbutanenitrile
CID 116693238
3-indazol-1-yl-2-(methylamino)-2-phenylpropanenitrile
CID 62140398
4-(2-butoxyethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692809
2-amino-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutan-1-ol
CID 116695745
2-(ethylamino)-2-phenyl-4-pyrazin-2-ylsulfanylbutanenitrile
CID 116693349
2-amino-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylbutanenitrile
CID 116693277
4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692999
methyl 2-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]phenyl]acetate
CID 115461043
2-phenyl-2-(propylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanenitrile
CID 116693102

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile?
The IUPAC name of 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile (CID 116693459) is 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile.
What is the SMILES notation for 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile?
The canonical SMILES for 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile is CNC(C#N)(CCSc1nc(C)ns1)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile?
The InChIKey is FFAKQTDKHULDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S2/c1-11-17-13(20-18-11)19-9-8-14(10-15,16-2)12-6-4-3-5-7-12/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile?
2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile has a molecular weight of 304.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutanenitrile is sourced from PubChem (CID 116693459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).