3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide

C13H14N2OS — CID 115173559

IUPAC3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide
SMILESN#CCCC(=O)Nc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H14N2OS/c14-7-1-4-13(16)15-11-5-6-12-10(9-11)3-2-8-17-12/h5-6,9H,1-4,8H2,(H,15,16)
InChIKeyRRKLWRDDBHSBNC-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.97
Rot. Bonds3

About 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide

3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide (PubChem CID 115173559) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide.

Molecular Properties

Compound Name3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide
PubChem CID115173559
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide
SMILESN#CCCC(=O)Nc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H14N2OS/c14-7-1-4-13(16)15-11-5-6-12-10(9-11)3-2-8-17-12/h5-6,9H,1-4,8H2,(H,15,16)
InChIKeyRRKLWRDDBHSBNC-UHFFFAOYSA-N
XLogP2.97
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
3-cyano-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 115173560
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
3-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
CID 115173480
N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115214647
3-cyano-N-(3-fluorophenyl)propanamide
CID 82111905
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
N-(2,3-dihydro-1H-inden-5-yl)-5-hydroxypentanamide
CID 79199175
N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
CID 115134491
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide?
The IUPAC name of 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide (CID 115173559) is 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide.
What is the SMILES notation for 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide?
The canonical SMILES for 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide is N#CCCC(=O)Nc1ccc2c(c1)CCCS2.
What is the InChIKey of 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide?
The InChIKey is RRKLWRDDBHSBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c14-7-1-4-13(16)15-11-5-6-12-10(9-11)3-2-8-17-12/h5-6,9H,1-4,8H2,(H,15,16).
What are the key properties of 3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide?
3-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide has a molecular weight of 246.33 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-cyano-N-(3,4-dihydro-2H-thiochromen-6-yl)propanamide is sourced from PubChem (CID 115173559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).