N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide

C15H18N4OS — CID 136678340

IUPACN'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide
SMILESCc1cc(/C(N)=N/O)nc(Sc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H18N4OS/c1-9(2)11-4-6-12(7-5-11)21-15-17-10(3)8-13(18-15)14(16)19-20/h4-9,20H,1-3H3,(H2,16,19)
InChIKeyXSEPBKFYRBZQMM-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.15
Rot. Bonds4

About N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide

N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide (PubChem CID 136678340) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide
PubChem CID136678340
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide
SMILESCc1cc(/C(N)=N/O)nc(Sc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H18N4OS/c1-9(2)11-4-6-12(7-5-11)21-15-17-10(3)8-13(18-15)14(16)19-20/h4-9,20H,1-3H3,(H2,16,19)
InChIKeyXSEPBKFYRBZQMM-UHFFFAOYSA-N
XLogP3.15
TPSA84.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide (CID 136678340) is N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide is Cc1cc(/C(N)=N/O)nc(Sc2ccc(C(C)C)cc2)n1.
What is the InChIKey of N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide?
The InChIKey is XSEPBKFYRBZQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-9(2)11-4-6-12(7-5-11)21-15-17-10(3)8-13(18-15)14(16)19-20/h4-9,20H,1-3H3,(H2,16,19).
What are the key properties of N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide?
N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide has a molecular weight of 302.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-6-methyl-2-(4-propan-2-ylphenyl)sulfanylpyrimidine-4-carboximidamide is sourced from PubChem (CID 136678340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).