2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide

C8H10N4S — CID 123701598

IUPAC2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide
SMILESCC1=NCC=C(C(C#N)C(N)=S)N1
InChIInChI=1S/C8H10N4S/c1-5-11-3-2-7(12-5)6(4-9)8(10)13/h2,6H,3H2,1H3,(H2,10,13)(H,11,12)
InChIKeyJWEVTCPQRIYOJQ-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.32
Rot. Bonds2

About 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide

2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide (PubChem CID 123701598) has the molecular formula C8H10N4S and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide.

Molecular Properties

Compound Name2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide
PubChem CID123701598
Molecular FormulaC8H10N4S
Molecular Weight194.26 g/mol
Exact Mass194.06
IUPAC Name2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide
SMILESCC1=NCC=C(C(C#N)C(N)=S)N1
InChIInChI=1S/C8H10N4S/c1-5-11-3-2-7(12-5)6(4-9)8(10)13/h2,6H,3H2,1H3,(H2,10,13)(H,11,12)
InChIKeyJWEVTCPQRIYOJQ-UHFFFAOYSA-N
XLogP0.32
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide?
The IUPAC name of 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide (CID 123701598) is 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide.
What is the SMILES notation for 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide?
The canonical SMILES for 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide is CC1=NCC=C(C(C#N)C(N)=S)N1.
What is the InChIKey of 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide?
The InChIKey is JWEVTCPQRIYOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4S/c1-5-11-3-2-7(12-5)6(4-9)8(10)13/h2,6H,3H2,1H3,(H2,10,13)(H,11,12).
What are the key properties of 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide?
2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide has a molecular weight of 194.26 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide is sourced from PubChem (CID 123701598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).