3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile

C13H16N2S — CID 60658495

IUPAC3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNC1CCSc2ccccc21
InChIInChI=1S/C13H16N2S/c1-10(8-14)9-15-12-6-7-16-13-5-3-2-4-11(12)13/h2-5,10,12,15H,6-7,9H2,1H3
InChIKeyDINFOYGPCHZBFZ-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.97
Rot. Bonds3

About 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile

3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile (PubChem CID 60658495) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
PubChem CID60658495
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile
SMILESCC(C#N)CNC1CCSc2ccccc21
InChIInChI=1S/C13H16N2S/c1-10(8-14)9-15-12-6-7-16-13-5-3-2-4-11(12)13/h2-5,10,12,15H,6-7,9H2,1H3
InChIKeyDINFOYGPCHZBFZ-UHFFFAOYSA-N
XLogP2.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpentyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740196
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
3-(3,4-dihydro-2H-thiochromen-4-ylamino)propane-1,2-diol
CID 60658466
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-1,1-difluoropropan-2-ol
CID 103787915
3-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]hexan-1-ol
CID 103787361
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
(4S)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 97232856
N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63462609
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740223
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138
N-[(2-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63453791
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile?
The IUPAC name of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile (CID 60658495) is 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile?
The canonical SMILES for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile is CC(C#N)CNC1CCSc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile?
The InChIKey is DINFOYGPCHZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-10(8-14)9-15-12-6-7-16-13-5-3-2-4-11(12)13/h2-5,10,12,15H,6-7,9H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile?
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile has a molecular weight of 232.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-thiochromen-4-ylamino)-2-methylpropanenitrile is sourced from PubChem (CID 60658495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).