3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

C15H17ClN4S — CID 102668590

IUPAC3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nc(C)c(C)c(C)n2)c(Cl)c1
InChIInChI=1S/C15H17ClN4S/c1-8-9(2)19-15(20-10(8)3)21-7-12-5-4-11(14(17)18)6-13(12)16/h4-6H,7H2,1-3H3,(H3,17,18)
InChIKeyWQTZFFOFUPQWCW-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.63
Rot. Bonds4

About 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 102668590) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID102668590
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2nc(C)c(C)c(C)n2)c(Cl)c1
InChIInChI=1S/C15H17ClN4S/c1-8-9(2)19-15(20-10(8)3)21-7-12-5-4-11(14(17)18)6-13(12)16/h4-6H,7H2,1-3H3,(H3,17,18)
InChIKeyWQTZFFOFUPQWCW-UHFFFAOYSA-N
XLogP3.63
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 102670334
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668557
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668601
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000760
3-chloro-4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668600
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 114484173
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668545
3-chloro-4-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107750100
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 102668590) is 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2nc(C)c(C)c(C)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is WQTZFFOFUPQWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c1-8-9(2)19-15(20-10(8)3)21-7-12-5-4-11(14(17)18)6-13(12)16/h4-6H,7H2,1-3H3,(H3,17,18).
What are the key properties of 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 320.85 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 102668590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).