6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione

C14H17N3OS — CID 838899

IUPAC6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione
SMILESCC(C)Oc1ccc(Cc2cnc(=S)[nH]c2N)cc1
InChIInChI=1S/C14H17N3OS/c1-9(2)18-12-5-3-10(4-6-12)7-11-8-16-14(19)17-13(11)15/h3-6,8-9H,7H2,1-2H3,(H3,15,16,17,19)
InChIKeyGNLSHSUXUFNXEA-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.10
Rot. Bonds4

About 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione

6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione (PubChem CID 838899) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione
PubChem CID838899
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione
SMILESCC(C)Oc1ccc(Cc2cnc(=S)[nH]c2N)cc1
InChIInChI=1S/C14H17N3OS/c1-9(2)18-12-5-3-10(4-6-12)7-11-8-16-14(19)17-13(11)15/h3-6,8-9H,7H2,1-2H3,(H3,15,16,17,19)
InChIKeyGNLSHSUXUFNXEA-UHFFFAOYSA-N
XLogP3.10
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
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 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione (CID 838899) is 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione is CC(C)Oc1ccc(Cc2cnc(=S)[nH]c2N)cc1.
What is the InChIKey of 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione?
The InChIKey is GNLSHSUXUFNXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9(2)18-12-5-3-10(4-6-12)7-11-8-16-14(19)17-13(11)15/h3-6,8-9H,7H2,1-2H3,(H3,15,16,17,19).
What are the key properties of 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione?
6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione has a molecular weight of 275.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 838899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).