5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile

C22H25N3OS — CID 123327989

IUPAC5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
SMILES[H]/N=C/C(SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N
InChIInChI=1S/C22H25N3OS/c1-14(2)26-21-9-6-15(10-16(21)11-23)13-27-22(12-24)19-5-3-4-18-17(19)7-8-20(18)25/h3-6,9-10,12,14,20,22,24H,7-8,13,25H2,1-2H3/b24-12+
InChIKeyISGINDRIGKOOST-WYMPLXKRSA-N
MW379.53 g/mol
LogP4.92
Rot. Bonds7

About 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile

5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile (PubChem CID 123327989) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
PubChem CID123327989
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
SMILES[H]/N=C/C(SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N
InChIInChI=1S/C22H25N3OS/c1-14(2)26-21-9-6-15(10-16(21)11-23)13-27-22(12-24)19-5-3-4-18-17(19)7-8-20(18)25/h3-6,9-10,12,14,20,22,24H,7-8,13,25H2,1-2H3/b24-12+
InChIKeyISGINDRIGKOOST-WYMPLXKRSA-N
XLogP4.92
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-[(3-cyano-4-propan-2-yloxyphenyl)methylsulfanyl]-2-iminoethyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypiperidine-1-carboxamide
CID 123690149
5-[[(Z)-1-[1-(cyclopropylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-2-(methylideneamino)ethenyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile
CID 134424735
5-[2-(1-amino-2,3-dihydro-1H-inden-4-yl)-1,3-thiazol-5-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 67196325
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 71014046
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;methyl 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoacetate
CID 159370996
5-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 139438195
5-[5-[(1S)-1-amino-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile;tert-butyl N-[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate;methane
CID 160615929
5-[5-[(5S)-5-amino-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile;hydrochloride
CID 118451216
(3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate
CID 123338643
2-[[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetamide
CID 123729602
(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carbonitrile
CID 59461618
5-[5-(1-methyl-2,3-dihydro-1H-inden-4-yl)-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 76735852

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile (CID 123327989) is 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile is [H]/N=C/C(SCc1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N.
What is the InChIKey of 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
The InChIKey is ISGINDRIGKOOST-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-14(2)26-21-9-6-15(10-16(21)11-23)13-27-22(12-24)19-5-3-4-18-17(19)7-8-20(18)25/h3-6,9-10,12,14,20,22,24H,7-8,13,25H2,1-2H3/b24-12+.
What are the key properties of 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile?
5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 379.53 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-amino-2,3-dihydro-1H-inden-4-yl)-2-iminoethyl]sulfanylmethyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 123327989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).