3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione

C10H10N4S — CID 19373013

IUPAC3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione
SMILESNC1=CC(N)=C(c2ncccn2)C(=S)C1
InChIInChI=1S/C10H10N4S/c11-6-4-7(12)9(8(15)5-6)10-13-2-1-3-14-10/h1-4H,5,11-12H2
InChIKeyXGJPIOUGYYJPDZ-UHFFFAOYSA-N
MW218.29 g/mol
LogP0.76
Rot. Bonds1

About 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione

3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione (PubChem CID 19373013) has the molecular formula C10H10N4S and a molecular weight of 218.29 g/mol. Its IUPAC name is 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione
PubChem CID19373013
Molecular FormulaC10H10N4S
Molecular Weight218.29 g/mol
Exact Mass218.06
IUPAC Name3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione
SMILESNC1=CC(N)=C(c2ncccn2)C(=S)C1
InChIInChI=1S/C10H10N4S/c11-6-4-7(12)9(8(15)5-6)10-13-2-1-3-14-10/h1-4H,5,11-12H2
InChIKeyXGJPIOUGYYJPDZ-UHFFFAOYSA-N
XLogP0.76
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione (CID 19373013) is 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione is NC1=CC(N)=C(c2ncccn2)C(=S)C1.
What is the InChIKey of 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
The InChIKey is XGJPIOUGYYJPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c11-6-4-7(12)9(8(15)5-6)10-13-2-1-3-14-10/h1-4H,5,11-12H2.
What are the key properties of 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione?
3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione has a molecular weight of 218.29 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-pyrimidin-2-ylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 19373013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).