2-cyano-6-phenylhex-2-enethioamide

C13H14N2S — CID 173349545

IUPAC2-cyano-6-phenylhex-2-enethioamide
SMILESN#CC(=CCCCc1ccccc1)C(N)=S
InChIInChI=1S/C13H14N2S/c14-10-12(13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2,(H2,15,16)
InChIKeyLVONLIIAWCDSFA-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.75
Rot. Bonds5

About 2-cyano-6-phenylhex-2-enethioamide

2-cyano-6-phenylhex-2-enethioamide (PubChem CID 173349545) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-cyano-6-phenylhex-2-enethioamide.

Molecular Properties

Compound Name2-cyano-6-phenylhex-2-enethioamide
PubChem CID173349545
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name2-cyano-6-phenylhex-2-enethioamide
SMILESN#CC(=CCCCc1ccccc1)C(N)=S
InChIInChI=1S/C13H14N2S/c14-10-12(13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2,(H2,15,16)
InChIKeyLVONLIIAWCDSFA-UHFFFAOYSA-N
XLogP2.75
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
5,5-difluoropent-4-enylbenzene
CID 15268524
(Z)-2-cyano-3-(3-phenylpropylamino)but-2-enethioamide
CID 87799103
cyanamide;3-phenylpropan-1-ol
CID 174483450
[(E)-5-phenylhex-4-enyl]benzene
CID 14767514
2-cyano-3-(2-phenylphenyl)prop-2-enethioamide
CID 176980475
(E)-2-cyano-3-selenophen-2-ylprop-2-enethioamide
CID 6391057
(E)-2-butan-2-yl-6-phenylhex-2-enamide
CID 67977451
2-cyano-3-(3-phenylphenyl)prop-2-enethioamide
CID 176980528
4-phenylbutylbenzene
CID 141301927
[(3E,5Z)-1,9-diphenylnona-3,5-dien-5-yl]benzene
CID 16664377
acetylene;ethane;methanamine;O-(3-phenylpropyl) carbamothioate
CID 142525072

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-phenylhex-2-enethioamide?
The IUPAC name of 2-cyano-6-phenylhex-2-enethioamide (CID 173349545) is 2-cyano-6-phenylhex-2-enethioamide.
What is the SMILES notation for 2-cyano-6-phenylhex-2-enethioamide?
The canonical SMILES for 2-cyano-6-phenylhex-2-enethioamide is N#CC(=CCCCc1ccccc1)C(N)=S.
What is the InChIKey of 2-cyano-6-phenylhex-2-enethioamide?
The InChIKey is LVONLIIAWCDSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c14-10-12(13(15)16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,9H,4-5,8H2,(H2,15,16).
What are the key properties of 2-cyano-6-phenylhex-2-enethioamide?
2-cyano-6-phenylhex-2-enethioamide has a molecular weight of 230.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-6-phenylhex-2-enethioamide is sourced from PubChem (CID 173349545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).