N-deuterioethanethioamide

C2H5NS — CID 101017592

IUPACN-deuterioethanethioamide
SMILES[2H]NC(C)=S
InChIInChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/i/hD
InChIKeyYUKQRDCYNOVPGJ-DYCDLGHISA-N
MW76.14 g/mol
LogP0.29
Rot. Bonds

About N-deuterioethanethioamide

N-deuterioethanethioamide (PubChem CID 101017592) has the molecular formula C2H5NS and a molecular weight of 76.14 g/mol. Its IUPAC name is N-deuterioethanethioamide.

Molecular Properties

Compound NameN-deuterioethanethioamide
PubChem CID101017592
Molecular FormulaC2H5NS
Molecular Weight76.14 g/mol
Exact Mass76.02
IUPAC NameN-deuterioethanethioamide
SMILES[2H]NC(C)=S
InChIInChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/i/hD
InChIKeyYUKQRDCYNOVPGJ-DYCDLGHISA-N
XLogP0.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.14
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-deuterioethanethioamide?
The IUPAC name of N-deuterioethanethioamide (CID 101017592) is N-deuterioethanethioamide.
What is the SMILES notation for N-deuterioethanethioamide?
The canonical SMILES for N-deuterioethanethioamide is [2H]NC(C)=S.
What is the InChIKey of N-deuterioethanethioamide?
The InChIKey is YUKQRDCYNOVPGJ-DYCDLGHISA-N. The full InChI is InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/i/hD.
What are the key properties of N-deuterioethanethioamide?
N-deuterioethanethioamide has a molecular weight of 76.14 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-deuterioethanethioamide is sourced from PubChem (CID 101017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).