2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine

C12H9N3OS — CID 87188008

IUPAC2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2ccnc(N=C=S)n2)c1
InChIInChI=1S/C12H9N3OS/c1-16-10-4-2-3-9(7-10)11-5-6-13-12(15-11)14-8-17/h2-7H,1H3
InChIKeyPPLHKZYOCWZMPP-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.89
Rot. Bonds3

About 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine

2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine (PubChem CID 87188008) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine
PubChem CID87188008
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine
SMILESCOc1cccc(-c2ccnc(N=C=S)n2)c1
InChIInChI=1S/C12H9N3OS/c1-16-10-4-2-3-9(7-10)11-5-6-13-12(15-11)14-8-17/h2-7H,1H3
InChIKeyPPLHKZYOCWZMPP-UHFFFAOYSA-N
XLogP2.89
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine?
The IUPAC name of 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine (CID 87188008) is 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine.
What is the SMILES notation for 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine?
The canonical SMILES for 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine is COc1cccc(-c2ccnc(N=C=S)n2)c1.
What is the InChIKey of 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine?
The InChIKey is PPLHKZYOCWZMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-16-10-4-2-3-9(7-10)11-5-6-13-12(15-11)14-8-17/h2-7H,1H3.
What are the key properties of 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine?
2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine has a molecular weight of 243.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-4-(3-methoxyphenyl)pyrimidine is sourced from PubChem (CID 87188008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).