2-cyano-3-(4-cyanophenyl)prop-2-enethioamide

C11H7N3S — CID 3453601

IUPAC2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
SMILESN#CC(=Cc1ccc(C#N)cc1)C(N)=S
InChIInChI=1S/C11H7N3S/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-5H,(H2,14,15)
InChIKeyUBRXJZYRGLBYEC-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.75
Rot. Bonds2

About 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide

2-cyano-3-(4-cyanophenyl)prop-2-enethioamide (PubChem CID 3453601) has the molecular formula C11H7N3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide.

Molecular Properties

Compound Name2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
PubChem CID3453601
Molecular FormulaC11H7N3S
Molecular Weight213.26 g/mol
Exact Mass213.04
IUPAC Name2-cyano-3-(4-cyanophenyl)prop-2-enethioamide
SMILESN#CC(=Cc1ccc(C#N)cc1)C(N)=S
InChIInChI=1S/C11H7N3S/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-5H,(H2,14,15)
InChIKeyUBRXJZYRGLBYEC-UHFFFAOYSA-N
XLogP1.75
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-3-phenylprop-2-enethioamide
CID 1487476
(E)-2-cyano-3-(4-ethylphenyl)prop-2-enethioamide
CID 6167379
2-cyano-3-[4-[hydroxy(oxido)amino]phenyl]prop-2-enethioamide
CID 163117930
2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874
2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enethioamide
CID 5070292
[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl] acetate
CID 3637754
methyl 4-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenyl]benzoate
CID 176980571
methyl 4-[4-[(E)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenyl]benzoate
CID 176980594
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
2-cyano-3-(3-phenylphenyl)prop-2-enethioamide
CID 176980528

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide?
The IUPAC name of 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide (CID 3453601) is 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide.
What is the SMILES notation for 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide?
The canonical SMILES for 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide is N#CC(=Cc1ccc(C#N)cc1)C(N)=S.
What is the InChIKey of 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide?
The InChIKey is UBRXJZYRGLBYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3S/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-5H,(H2,14,15).
What are the key properties of 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide?
2-cyano-3-(4-cyanophenyl)prop-2-enethioamide has a molecular weight of 213.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-cyanophenyl)prop-2-enethioamide is sourced from PubChem (CID 3453601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).