4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile

C16H24N2S — CID 64710160

IUPAC4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)SCc1ccccc1
InChIInChI=1S/C16H24N2S/c1-4-10-18-16(3,13-17)11-14(2)19-12-15-8-6-5-7-9-15/h5-9,14,18H,4,10-12H2,1-3H3
InChIKeyHCUJZCHIDMCBEJ-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.98
Rot. Bonds8

About 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile

4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 64710160) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
PubChem CID64710160
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)SCc1ccccc1
InChIInChI=1S/C16H24N2S/c1-4-10-18-16(3,13-17)11-14(2)19-12-15-8-6-5-7-9-15/h5-9,14,18H,4,10-12H2,1-3H3
InChIKeyHCUJZCHIDMCBEJ-UHFFFAOYSA-N
XLogP3.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile
CID 64711154
2-methyl-4-phenoxy-2-(propylamino)pentanenitrile
CID 64725209
4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64711531
2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile
CID 64711915
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64712096
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64710758
4-(N-ethyl-2-methylanilino)-2-methyl-2-(propylamino)pentanenitrile
CID 64699136
2-(ethylamino)-4-ethylsulfanyl-2-methylpentanenitrile
CID 64709571
4-butylsulfanyl-2-(ethylamino)-2-methylpentanenitrile
CID 64728234
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
CID 64702935
2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
CID 64727995

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile (CID 64710160) is 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)SCc1ccccc1.
What is the InChIKey of 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is HCUJZCHIDMCBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-4-10-18-16(3,13-17)11-14(2)19-12-15-8-6-5-7-9-15/h5-9,14,18H,4,10-12H2,1-3H3.
What are the key properties of 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile?
4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 276.45 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64710160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).