(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide

C7H11N3OS — CID 21396812

IUPAC(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide
SMILESCCCO/C(N)=C(\C#N)C(N)=S
InChIInChI=1S/C7H11N3OS/c1-2-3-11-6(9)5(4-8)7(10)12/h2-3,9H2,1H3,(H2,10,12)/b6-5+
InChIKeyQIBRIJJYADVDEB-AATRIKPKSA-N
MW185.25 g/mol
LogP0.39
Rot. Bonds4

About (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide

(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide (PubChem CID 21396812) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide
PubChem CID21396812
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide
SMILESCCCO/C(N)=C(\C#N)C(N)=S
InChIInChI=1S/C7H11N3OS/c1-2-3-11-6(9)5(4-8)7(10)12/h2-3,9H2,1H3,(H2,10,12)/b6-5+
InChIKeyQIBRIJJYADVDEB-AATRIKPKSA-N
XLogP0.39
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide?
The IUPAC name of (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide (CID 21396812) is (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide.
What is the SMILES notation for (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide?
The canonical SMILES for (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide is CCCO/C(N)=C(\C#N)C(N)=S.
What is the InChIKey of (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide?
The InChIKey is QIBRIJJYADVDEB-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-2-3-11-6(9)5(4-8)7(10)12/h2-3,9H2,1H3,(H2,10,12)/b6-5+.
What are the key properties of (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide?
(E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide has a molecular weight of 185.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-cyano-3-propoxyprop-2-enethioamide is sourced from PubChem (CID 21396812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).