2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide

C12H11N3OS — CID 2231248

IUPAC2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccccc2)cn1
InChIInChI=1S/C12H11N3OS/c1-17-12-13-7-9(8-14-12)11(16)15-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKeyHRVHCZHGJIJBBO-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.45
Rot. Bonds3

About 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide

2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 2231248) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide
PubChem CID2231248
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccccc2)cn1
InChIInChI=1S/C12H11N3OS/c1-17-12-13-7-9(8-14-12)11(16)15-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
InChIKeyHRVHCZHGJIJBBO-UHFFFAOYSA-N
XLogP2.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide (CID 2231248) is 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2ccccc2)cn1.
What is the InChIKey of 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is HRVHCZHGJIJBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-17-12-13-7-9(8-14-12)11(16)15-10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16).
What are the key properties of 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide?
2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 245.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 2231248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).