2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione

C9H13N3S — CID 82457221

IUPAC2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione
SMILESC=CCNc1cc(=S)nc(CC)[nH]1
InChIInChI=1S/C9H13N3S/c1-3-5-10-8-6-9(13)12-7(4-2)11-8/h3,6H,1,4-5H2,2H3,(H2,10,11,12,13)
InChIKeyZUNXCQLDGHCIAL-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.30
Rot. Bonds4

About 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione

2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione (PubChem CID 82457221) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione
PubChem CID82457221
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione
SMILESC=CCNc1cc(=S)nc(CC)[nH]1
InChIInChI=1S/C9H13N3S/c1-3-5-10-8-6-9(13)12-7(4-2)11-8/h3,6H,1,4-5H2,2H3,(H2,10,11,12,13)
InChIKeyZUNXCQLDGHCIAL-UHFFFAOYSA-N
XLogP2.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(dimethylamino)-2-methyl-1H-pyrimidine-4-thione;ethane;prop-1-ene
CID 143033433
2-methyl-6-(methylamino)-1H-pyrimidine-4-thione
CID 82457140
6-(ethylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457141
2-methyl-6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457142
6-(cyclopropylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457143
6-(hexylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457144
6-(butylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457151
2-methyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione
CID 82457159
6-[4-(diethylamino)butylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457160
6-[3-(dimethylamino)propylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457166
6-[3-(diethylamino)propylamino]-2-methyl-1H-pyrimidine-4-thione
CID 82457167
6-(butan-2-ylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457171

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione (CID 82457221) is 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione is C=CCNc1cc(=S)nc(CC)[nH]1.
What is the InChIKey of 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
The InChIKey is ZUNXCQLDGHCIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-3-5-10-8-6-9(13)12-7(4-2)11-8/h3,6H,1,4-5H2,2H3,(H2,10,11,12,13).
What are the key properties of 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione has a molecular weight of 195.29 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(prop-2-enylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).