4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile

C15H21BrN2S — CID 64712096

IUPAC4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2S/c1-4-9-18-15(3,11-17)10-12(2)19-14-7-5-13(16)6-8-14/h5-8,12,18H,4,9-10H2,1-3H3
InChIKeyLKSDKTFWEMWMKB-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.60
Rot. Bonds7

About 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile

4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 64712096) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
PubChem CID64712096
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2S/c1-4-9-18-15(3,11-17)10-12(2)19-14-7-5-13(16)6-8-14/h5-8,12,18H,4,9-10H2,1-3H3
InChIKeyLKSDKTFWEMWMKB-UHFFFAOYSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile
CID 64711915
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64820388
2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile
CID 64711154
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64710033
4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64710160
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 64709430
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64710758
4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64711531
4-(4-methoxyphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64710362
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64709979
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
CID 64709204

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile (CID 64712096) is 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Sc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is LKSDKTFWEMWMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-4-9-18-15(3,11-17)10-12(2)19-14-7-5-13(16)6-8-14/h5-8,12,18H,4,9-10H2,1-3H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile?
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 341.32 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64712096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).