3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

C14H16N4S — CID 114484173

IUPAC3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ncc(C)cn2)c(C)c1
InChIInChI=1S/C14H16N4S/c1-9-6-17-14(18-7-9)19-8-12-4-3-11(13(15)16)5-10(12)2/h3-7H,8H2,1-2H3,(H3,15,16)
InChIKeyDNRNFYSKCLAGSZ-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.67
Rot. Bonds4

About 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide

3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 114484173) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID114484173
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ncc(C)cn2)c(C)c1
InChIInChI=1S/C14H16N4S/c1-9-6-17-14(18-7-9)19-8-12-4-3-11(13(15)16)5-10(12)2/h3-7H,8H2,1-2H3,(H3,15,16)
InChIKeyDNRNFYSKCLAGSZ-UHFFFAOYSA-N
XLogP2.67
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.67
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-methyl-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114484167
4-(tert-butylsulfanylmethyl)-3-methylbenzenecarboximidamide
CID 114484149
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
3-methyl-4-(oxetan-3-ylsulfanylmethyl)benzenecarboximidamide
CID 114484205
4-[(2-methoxyphenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484171
3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylbenzenecarboximidamide
CID 82799268
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
4-[(2,5-dimethylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483679
4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
4-[(N,4-dimethylanilino)methyl]-3-methylbenzenecarboximidamide
CID 114483514
4-[(2-chloro-5-methylphenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483760
4-[(4-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483678

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide (CID 114484173) is 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ncc(C)cn2)c(C)c1.
What is the InChIKey of 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is DNRNFYSKCLAGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-9-6-17-14(18-7-9)19-8-12-4-3-11(13(15)16)5-10(12)2/h3-7H,8H2,1-2H3,(H3,15,16).
What are the key properties of 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide?
3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 272.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 114484173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).