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

C7H9N3S — CID 82457095

IUPAC6-(prop-2-enylamino)-1H-pyrimidine-4-thione
SMILESC=CCNc1cc(=S)nc[nH]1
InChIInChI=1S/C7H9N3S/c1-2-3-8-6-4-7(11)10-5-9-6/h2,4-5H,1,3H2,(H2,8,9,10,11)
InChIKeyCSHSRFAHAFYWDN-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.74
Rot. Bonds3

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

6-(prop-2-enylamino)-1H-pyrimidine-4-thione (PubChem CID 82457095) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 6-(prop-2-enylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(prop-2-enylamino)-1H-pyrimidine-4-thione
PubChem CID82457095
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name6-(prop-2-enylamino)-1H-pyrimidine-4-thione
SMILESC=CCNc1cc(=S)nc[nH]1
InChIInChI=1S/C7H9N3S/c1-2-3-8-6-4-7(11)10-5-9-6/h2,4-5H,1,3H2,(H2,8,9,10,11)
InChIKeyCSHSRFAHAFYWDN-UHFFFAOYSA-N
XLogP1.74
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.74
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

2-amino-6-(propylamino)-1H-pyrimidine-4-thione
CID 3720756
6-(Dimethylamino)-4(3H)-pyrimidinethione
CID 119088143
2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione
CID 3032480
2-amino-6-(ethylamino)-1H-pyrimidine-4-thione
CID 4162666
6-(prop-2-enylamino)-1H-1,3,5-triazine-2-thione
CID 68130895
6-(ethylamino)-1H-pyrimidine-4-thione
CID 82457077
6-(propan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457078
6-(cyclopropylamino)-1H-pyrimidine-4-thione
CID 82457079
6-(butylamino)-1H-pyrimidine-4-thione
CID 82457087
6-(butan-2-ylamino)-1H-pyrimidine-4-thione
CID 82457108
6-(2-methylpropylamino)-1H-pyrimidine-4-thione
CID 82457112
6-(ethylamino)-2-methyl-1H-pyrimidine-4-thione
CID 82457141

Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(prop-2-enylamino)-1H-pyrimidine-4-thione (CID 82457095) is 6-(prop-2-enylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(prop-2-enylamino)-1H-pyrimidine-4-thione is C=CCNc1cc(=S)nc[nH]1.
What is the InChIKey of 6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
The InChIKey is CSHSRFAHAFYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-3-8-6-4-7(11)10-5-9-6/h2,4-5H,1,3H2,(H2,8,9,10,11).
What are the key properties of 6-(prop-2-enylamino)-1H-pyrimidine-4-thione?
6-(prop-2-enylamino)-1H-pyrimidine-4-thione has a molecular weight of 167.24 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-enylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 82457095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).