2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide

C8H13N3S — CID 123182298

IUPAC2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
SMILESCC1=NCC=C(C(C)C(N)=S)N1
InChIInChI=1S/C8H13N3S/c1-5(8(9)12)7-3-4-10-6(2)11-7/h3,5H,4H2,1-2H3,(H2,9,12)(H,10,11)
InChIKeyFUDLQUDUKRTYMS-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.81
Rot. Bonds2

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

2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide (PubChem CID 123182298) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide.

Molecular Properties

Compound Name2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
PubChem CID123182298
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
SMILESCC1=NCC=C(C(C)C(N)=S)N1
InChIInChI=1S/C8H13N3S/c1-5(8(9)12)7-3-4-10-6(2)11-7/h3,5H,4H2,1-2H3,(H2,9,12)(H,10,11)
InChIKeyFUDLQUDUKRTYMS-UHFFFAOYSA-N
XLogP0.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106475328
6-propan-2-yl-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776856
2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234
2-(2-Methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide
CID 123370938
2-Cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide
CID 123701598
2-[N-methyl-C-[(Z)-3-methylbut-1-enyl]carbonimidoyl]-1H-pyrimidine-6-thione
CID 129311244
6-Ethyl-4-methyl-2-propan-2-yl-1,4-dihydropyrimidine
CID 153569877
2,6-Di(propan-2-yl)-1,4-dihydropyrimidine
CID 167420555
5,6-Di(ethylidene)-2-methyl-1,4-dihydropyrimidine
CID 59890258
6-Ethyl-2-methyl-pyrimidine-4-thiol
CID 64982511
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide?
The IUPAC name of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide (CID 123182298) is 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide.
What is the SMILES notation for 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide?
The canonical SMILES for 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide is CC1=NCC=C(C(C)C(N)=S)N1.
What is the InChIKey of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide?
The InChIKey is FUDLQUDUKRTYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-5(8(9)12)7-3-4-10-6(2)11-7/h3,5H,4H2,1-2H3,(H2,9,12)(H,10,11).
What are the key properties of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide?
2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide has a molecular weight of 183.28 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-dihydropyrimidin-6-yl)propanethioamide is sourced from PubChem (CID 123182298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).