(4-methylpyrimidin-2-yl)-phenylmethanethiol

C12H12N2S — CID 175344618

IUPAC(4-methylpyrimidin-2-yl)-phenylmethanethiol
SMILESCc1ccnc(C(S)c2ccccc2)n1
InChIInChI=1S/C12H12N2S/c1-9-7-8-13-12(14-9)11(15)10-5-3-2-4-6-10/h2-8,11,15H,1H3
InChIKeyHYYPQJNNEUBPCE-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.80
Rot. Bonds2

About (4-methylpyrimidin-2-yl)-phenylmethanethiol

(4-methylpyrimidin-2-yl)-phenylmethanethiol (PubChem CID 175344618) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (4-methylpyrimidin-2-yl)-phenylmethanethiol.

Molecular Properties

Compound Name(4-methylpyrimidin-2-yl)-phenylmethanethiol
PubChem CID175344618
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name(4-methylpyrimidin-2-yl)-phenylmethanethiol
SMILESCc1ccnc(C(S)c2ccccc2)n1
InChIInChI=1S/C12H12N2S/c1-9-7-8-13-12(14-9)11(15)10-5-3-2-4-6-10/h2-8,11,15H,1H3
InChIKeyHYYPQJNNEUBPCE-UHFFFAOYSA-N
XLogP2.80
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-aminopyrimidin-2-yl)-phenylmethanethiol
CID 56693027
N-benzhydryl-4-methylpyrimidin-2-amine
CID 62958031
(1R)-1-(4-methylpyrimidin-2-yl)ethanol
CID 162078577
N-(2-chloro-1-phenylethyl)-4-methylpyrimidin-2-amine
CID 65029267
N-methyl-2-(4-methylpyrimidin-2-yl)-1-phenylethanamine
CID 63199814
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
2,3-dihydroxy-3-(4-methylpyrimidin-2-yl)propanoic acid
CID 170823438
2,4-dimethylpyrimidine;toluene
CID 142206905
3-[(4-methylpyrimidin-2-yl)amino]-2-phenylpropanoic acid
CID 62960699
2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
CID 55241697
1-[(4-methylpyrimidin-2-yl)amino]-1-phenylpropan-2-one
CID 70811148
N-(4-methylpyrimidin-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 17381762

Frequently Asked Questions

What is the IUPAC name of (4-methylpyrimidin-2-yl)-phenylmethanethiol?
The IUPAC name of (4-methylpyrimidin-2-yl)-phenylmethanethiol (CID 175344618) is (4-methylpyrimidin-2-yl)-phenylmethanethiol.
What is the SMILES notation for (4-methylpyrimidin-2-yl)-phenylmethanethiol?
The canonical SMILES for (4-methylpyrimidin-2-yl)-phenylmethanethiol is Cc1ccnc(C(S)c2ccccc2)n1.
What is the InChIKey of (4-methylpyrimidin-2-yl)-phenylmethanethiol?
The InChIKey is HYYPQJNNEUBPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-9-7-8-13-12(14-9)11(15)10-5-3-2-4-6-10/h2-8,11,15H,1H3.
What are the key properties of (4-methylpyrimidin-2-yl)-phenylmethanethiol?
(4-methylpyrimidin-2-yl)-phenylmethanethiol has a molecular weight of 216.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrimidin-2-yl)-phenylmethanethiol is sourced from PubChem (CID 175344618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).