N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

C15H18N4OS — CID 76933124

IUPACN'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1nc(SCc2ccccc2C(N)=NO)nc(C)c1C
InChIInChI=1S/C15H18N4OS/c1-9-10(2)17-15(18-11(9)3)21-8-12-6-4-5-7-13(12)14(16)19-20/h4-7,20H,8H2,1-3H3,(H2,16,19)
InChIKeyBBALVTSFQSESMI-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.79
Rot. Bonds4

About N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 76933124) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID76933124
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILESCc1nc(SCc2ccccc2C(N)=NO)nc(C)c1C
InChIInChI=1S/C15H18N4OS/c1-9-10(2)17-15(18-11(9)3)21-8-12-6-4-5-7-13(12)14(16)19-20/h4-7,20H,8H2,1-3H3,(H2,16,19)
InChIKeyBBALVTSFQSESMI-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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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Related Compounds

N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 114000743
2-[(4-fluorophenyl)sulfanylmethyl]-N'-hydroxybenzenecarboximidamide
CID 43187738
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107118434
N'-hydroxy-2-(pyrazin-2-ylsulfanylmethyl)benzenecarboximidamide
CID 76995892
2-(butylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 43615814
2-(aminomethyl)-N'-hydroxybenzenecarboximidamide
CID 22358532
N'-hydroxy-6-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboximidamide
CID 77055888
N'-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]benzenecarboximidamide
CID 43128379
2-[(2-chlorophenyl)methylsulfanyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 107110977
2-fluoro-N'-hydroxy-6-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 79516971
2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 61346129
2-(cyclopentylsulfanylmethyl)-N'-hydroxybenzenecarboximidamide
CID 76982857

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 76933124) is N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is Cc1nc(SCc2ccccc2C(N)=NO)nc(C)c1C.
What is the InChIKey of N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is BBALVTSFQSESMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-9-10(2)17-15(18-11(9)3)21-8-12-6-4-5-7-13(12)14(16)19-20/h4-7,20H,8H2,1-3H3,(H2,16,19).
What are the key properties of N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 302.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 76933124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).