(E)-N-carbamothioyl-3-hydroxybut-2-enamide

C5H8N2O2S — CID 54716596

IUPAC(E)-N-carbamothioyl-3-hydroxybut-2-enamide
SMILESC/C(O)=C\C(=O)NC(N)=S
InChIInChI=1S/C5H8N2O2S/c1-3(8)2-4(9)7-5(6)10/h2,8H,1H3,(H3,6,7,9,10)/b3-2+
InChIKeyUMQOGDYYKFPXMA-NSCUHMNNSA-N
MW160.20 g/mol
LogP-0.19
Rot. Bonds1

About (E)-N-carbamothioyl-3-hydroxybut-2-enamide

(E)-N-carbamothioyl-3-hydroxybut-2-enamide (PubChem CID 54716596) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is (E)-N-carbamothioyl-3-hydroxybut-2-enamide.

Molecular Properties

Compound Name(E)-N-carbamothioyl-3-hydroxybut-2-enamide
PubChem CID54716596
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name(E)-N-carbamothioyl-3-hydroxybut-2-enamide
SMILESC/C(O)=C\C(=O)NC(N)=S
InChIInChI=1S/C5H8N2O2S/c1-3(8)2-4(9)7-5(6)10/h2,8H,1H3,(H3,6,7,9,10)/b3-2+
InChIKeyUMQOGDYYKFPXMA-NSCUHMNNSA-N
XLogP-0.19
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-N-carbamothioyl-3-hydroxybut-2-enamide?
The IUPAC name of (E)-N-carbamothioyl-3-hydroxybut-2-enamide (CID 54716596) is (E)-N-carbamothioyl-3-hydroxybut-2-enamide.
What is the SMILES notation for (E)-N-carbamothioyl-3-hydroxybut-2-enamide?
The canonical SMILES for (E)-N-carbamothioyl-3-hydroxybut-2-enamide is C/C(O)=C\C(=O)NC(N)=S.
What is the InChIKey of (E)-N-carbamothioyl-3-hydroxybut-2-enamide?
The InChIKey is UMQOGDYYKFPXMA-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H8N2O2S/c1-3(8)2-4(9)7-5(6)10/h2,8H,1H3,(H3,6,7,9,10)/b3-2+.
What are the key properties of (E)-N-carbamothioyl-3-hydroxybut-2-enamide?
(E)-N-carbamothioyl-3-hydroxybut-2-enamide has a molecular weight of 160.20 g/mol, XLogP of -0.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-carbamothioyl-3-hydroxybut-2-enamide is sourced from PubChem (CID 54716596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).