(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid

C6H8N2O2S — CID 175067318

IUPAC(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid
SMILESCN/C(C)=C(/SC#N)C(=O)O
InChIInChI=1S/C6H8N2O2S/c1-4(8-2)5(6(9)10)11-3-7/h8H,1-2H3,(H,9,10)/b5-4+
InChIKeyIINJXWHDFAUVGZ-SNAWJCMRSA-N
MW172.21 g/mol
LogP0.74
Rot. Bonds3

About (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid

(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid (PubChem CID 175067318) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid
PubChem CID175067318
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid
SMILESCN/C(C)=C(/SC#N)C(=O)O
InChIInChI=1S/C6H8N2O2S/c1-4(8-2)5(6(9)10)11-3-7/h8H,1-2H3,(H,9,10)/b5-4+
InChIKeyIINJXWHDFAUVGZ-SNAWJCMRSA-N
XLogP0.74
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

thiocyanatoformic acid
CID 139367397
tert-butyl 3-amino-2-thiocyanatobut-2-enoate
CID 141433854
methane;N-methylacetamide
CID 169425645
bis(N-methylacetamide);propan-2-one
CID 158104043
CID 159040973
CID 159040973
benzyl (E)-3-amino-2-thiocyanatobut-2-enoate
CID 151562822
S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate
CID 18918107
acetic acid;pentakis(acetonitrile)
CID 173433569
potassium;hydride;N-methylacetamide
CID 173418413
ethane;methane;N-methylacetamide
CID 159401147
formaldehyde;N-methylacetamide
CID 159490973
3-methyl-4-(methylamino)pent-3-en-2-one
CID 20584278

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid?
The IUPAC name of (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid (CID 175067318) is (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid.
What is the SMILES notation for (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid?
The canonical SMILES for (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid is CN/C(C)=C(/SC#N)C(=O)O.
What is the InChIKey of (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid?
The InChIKey is IINJXWHDFAUVGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4(8-2)5(6(9)10)11-3-7/h8H,1-2H3,(H,9,10)/b5-4+.
What are the key properties of (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid?
(E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid has a molecular weight of 172.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)-2-thiocyanatobut-2-enoic acid is sourced from PubChem (CID 175067318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).