1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile

C18H26N2S — CID 79644862

IUPAC1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C18H26N2S/c1-13(2)15-5-7-16(8-6-15)21-17-9-10-18(11-17,12-19)20-14(3)4/h5-8,13-14,17,20H,9-11H2,1-4H3
InChIKeyHPXYFGXUUMJXHE-UHFFFAOYSA-N
MW302.49 g/mol
LogP4.71
Rot. Bonds5

About 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile

1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile (PubChem CID 79644862) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
PubChem CID79644862
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC Name1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C18H26N2S/c1-13(2)15-5-7-16(8-6-15)21-17-9-10-18(11-17,12-19)20-14(3)4/h5-8,13-14,17,20H,9-11H2,1-4H3
InChIKeyHPXYFGXUUMJXHE-UHFFFAOYSA-N
XLogP4.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649828
3-(3-bromophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636562
3-(2,5-dichlorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79627261
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649672
1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79649897
1-(methylamino)-3-naphthalen-2-ylsulfanylcyclopentane-1-carbonitrile
CID 79650544
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636334
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650379
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668
3-(3,4-dimethylphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649824
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649601
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile?
The IUPAC name of 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile (CID 79644862) is 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Sc2ccc(C(C)C)cc2)C1.
What is the InChIKey of 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile?
The InChIKey is HPXYFGXUUMJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-13(2)15-5-7-16(8-6-15)21-17-9-10-18(11-17,12-19)20-14(3)4/h5-8,13-14,17,20H,9-11H2,1-4H3.
What are the key properties of 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile?
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile has a molecular weight of 302.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79644862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).