2-cyanohex-2-enethioamide

C7H10N2S — CID 173457550

IUPAC2-cyanohex-2-enethioamide
SMILESCCCC=C(C#N)C(N)=S
InChIInChI=1S/C7H10N2S/c1-2-3-4-6(5-8)7(9)10/h4H,2-3H2,1H3,(H2,9,10)
InChIKeyATBXLOMLAHXHHJ-UHFFFAOYSA-N
MW154.24 g/mol
LogP1.52
Rot. Bonds3

About 2-cyanohex-2-enethioamide

2-cyanohex-2-enethioamide (PubChem CID 173457550) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 2-cyanohex-2-enethioamide.

Molecular Properties

Compound Name2-cyanohex-2-enethioamide
PubChem CID173457550
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name2-cyanohex-2-enethioamide
SMILESCCCC=C(C#N)C(N)=S
InChIInChI=1S/C7H10N2S/c1-2-3-4-6(5-8)7(9)10/h4H,2-3H2,1H3,(H2,9,10)
InChIKeyATBXLOMLAHXHHJ-UHFFFAOYSA-N
XLogP1.52
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-butylidene-3-ethylidenebutanedinitrile
CID 54047697
(E)-2-cyano-3-ethoxyprop-2-enethioamide
CID 88918935
(Z)-2-cyano-N-methylhex-2-enamide
CID 144646331
2-cyano-6-phenylhex-2-enethioamide
CID 173349545
3-amino-2-cyanoprop-2-enethioamide
CID 88527340
acetyl 2-cyanohex-2-eneperoxoate
CID 174687252
2-methylhex-2-ene;oxalonitrile
CID 174896444
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
(E)-3-(2-butoxyphenyl)-2-cyanoprop-2-enethioamide
CID 6211795
3-methoxypropyl 2-cyanohex-2-eneperoxoate
CID 158611774
(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide
CID 21396812
nona-3,5-dien-5-amine
CID 173041910

Frequently Asked Questions

What is the IUPAC name of 2-cyanohex-2-enethioamide?
The IUPAC name of 2-cyanohex-2-enethioamide (CID 173457550) is 2-cyanohex-2-enethioamide.
What is the SMILES notation for 2-cyanohex-2-enethioamide?
The canonical SMILES for 2-cyanohex-2-enethioamide is CCCC=C(C#N)C(N)=S.
What is the InChIKey of 2-cyanohex-2-enethioamide?
The InChIKey is ATBXLOMLAHXHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c1-2-3-4-6(5-8)7(9)10/h4H,2-3H2,1H3,(H2,9,10).
What are the key properties of 2-cyanohex-2-enethioamide?
2-cyanohex-2-enethioamide has a molecular weight of 154.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanohex-2-enethioamide is sourced from PubChem (CID 173457550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).