2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile

C18H28N2S — CID 64711915

IUPAC2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ccc(C(C)C)cc1
InChIInChI=1S/C18H28N2S/c1-6-11-20-18(5,13-19)12-15(4)21-17-9-7-16(8-10-17)14(2)3/h7-10,14-15,20H,6,11-12H2,1-5H3
InChIKeyMGTQITOODYTIKN-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.96
Rot. Bonds8

About 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile

2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile (PubChem CID 64711915) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile
PubChem CID64711915
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ccc(C(C)C)cc1
InChIInChI=1S/C18H28N2S/c1-6-11-20-18(5,13-19)12-15(4)21-17-9-7-16(8-10-17)14(2)3/h7-10,14-15,20H,6,11-12H2,1-5H3
InChIKeyMGTQITOODYTIKN-UHFFFAOYSA-N
XLogP4.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64712096
2-methyl-4-(2-methylphenyl)sulfanyl-2-(propylamino)pentanenitrile
CID 64711154
4-benzylsulfanyl-2-methyl-2-(propylamino)pentanenitrile
CID 64710160
4-(4-methoxyphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64710362
4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanenitrile
CID 64709979
4-(1H-benzimidazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64711531
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64710758
2-(ethylamino)-2-methyl-4-(4-propan-2-ylphenyl)sulfanylpentan-1-ol
CID 64807009
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(ethylamino)-2-methylpentanenitrile
CID 64709204
2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
CID 64727995
2-(ethylamino)-2-methyl-4-(4-propan-2-ylphenyl)sulfanylpentanamide
CID 64711254
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64808444

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile (CID 64711915) is 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Sc1ccc(C(C)C)cc1.
What is the InChIKey of 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
The InChIKey is MGTQITOODYTIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-6-11-20-18(5,13-19)12-15(4)21-17-9-7-16(8-10-17)14(2)3/h7-10,14-15,20H,6,11-12H2,1-5H3.
What are the key properties of 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile?
2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile has a molecular weight of 304.50 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-propan-2-ylphenyl)sulfanyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64711915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).