2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione

C11H20N4S — CID 134569086

IUPAC2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione
SMILESCCCC(CCC)Nc1cc(=S)nc(N)[nH]1
InChIInChI=1S/C11H20N4S/c1-3-5-8(6-4-2)13-9-7-10(16)15-11(12)14-9/h7-8H,3-6H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyRZNGUHOMTRARFE-UHFFFAOYSA-N
MW240.38 g/mol
LogP3.10
Rot. Bonds6

About 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione

2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione (PubChem CID 134569086) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione
PubChem CID134569086
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione
SMILESCCCC(CCC)Nc1cc(=S)nc(N)[nH]1
InChIInChI=1S/C11H20N4S/c1-3-5-8(6-4-2)13-9-7-10(16)15-11(12)14-9/h7-8H,3-6H2,1-2H3,(H4,12,13,14,15,16)
InChIKeyRZNGUHOMTRARFE-UHFFFAOYSA-N
XLogP3.10
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 53.10
H-Bond Donors ≤ 53
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-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione?
The IUPAC name of 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione (CID 134569086) is 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione is CCCC(CCC)Nc1cc(=S)nc(N)[nH]1.
What is the InChIKey of 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione?
The InChIKey is RZNGUHOMTRARFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-3-5-8(6-4-2)13-9-7-10(16)15-11(12)14-9/h7-8H,3-6H2,1-2H3,(H4,12,13,14,15,16).
What are the key properties of 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione?
2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione has a molecular weight of 240.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(heptan-4-ylamino)-1H-pyrimidine-4-thione is sourced from PubChem (CID 134569086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).