(4-aminopyrimidin-2-yl)-phenylmethanethiol

C11H11N3S — CID 56693027

IUPAC(4-aminopyrimidin-2-yl)-phenylmethanethiol
SMILESNc1ccnc(C(S)c2ccccc2)n1
InChIInChI=1S/C11H11N3S/c12-9-6-7-13-11(14-9)10(15)8-4-2-1-3-5-8/h1-7,10,15H,(H2,12,13,14)
InChIKeyFJUDWOPFZUSDCB-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.08
Rot. Bonds2

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

(4-aminopyrimidin-2-yl)-phenylmethanethiol (PubChem CID 56693027) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is (4-aminopyrimidin-2-yl)-phenylmethanethiol.

Molecular Properties

Compound Name(4-aminopyrimidin-2-yl)-phenylmethanethiol
PubChem CID56693027
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name(4-aminopyrimidin-2-yl)-phenylmethanethiol
SMILESNc1ccnc(C(S)c2ccccc2)n1
InChIInChI=1S/C11H11N3S/c12-9-6-7-13-11(14-9)10(15)8-4-2-1-3-5-8/h1-7,10,15H,(H2,12,13,14)
InChIKeyFJUDWOPFZUSDCB-UHFFFAOYSA-N
XLogP2.08
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpyrimidin-2-yl)-phenylmethanethiol
CID 175344618
2-[(1S)-1-chloroethyl]pyrimidin-4-amine
CID 124512704
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
2-butan-2-ylpyrimidin-4-amine
CID 62313263
2-(6-phenylhexan-3-yl)pyrimidin-4-amine
CID 123517058
4-[amino(phenyl)methyl]pyrimidin-2-amine
CID 112708629
methyl 2-[(4-aminopyrimidin-2-yl)amino]-2-phenylacetate
CID 116795818
6-[1-(6-amino-2-pyridinyl)-2-phenyl-2-pyridin-2-ylethyl]pyridin-2-amine
CID 11632046
2-[3-(difluoromethyl)phenyl]pyrimidin-4-amine
CID 115528420
2-[phenyl-[phenyl(pyrimidin-2-yl)methoxy]methyl]pyrimidine
CID 139831389
2-N-(4-phenylphenyl)pyrimidine-2,4-diamine
CID 71531843
oxalic acid;pyrimidine-2,4-diamine
CID 69114148

Frequently Asked Questions

What is the IUPAC name of (4-aminopyrimidin-2-yl)-phenylmethanethiol?
The IUPAC name of (4-aminopyrimidin-2-yl)-phenylmethanethiol (CID 56693027) is (4-aminopyrimidin-2-yl)-phenylmethanethiol.
What is the SMILES notation for (4-aminopyrimidin-2-yl)-phenylmethanethiol?
The canonical SMILES for (4-aminopyrimidin-2-yl)-phenylmethanethiol is Nc1ccnc(C(S)c2ccccc2)n1.
What is the InChIKey of (4-aminopyrimidin-2-yl)-phenylmethanethiol?
The InChIKey is FJUDWOPFZUSDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c12-9-6-7-13-11(14-9)10(15)8-4-2-1-3-5-8/h1-7,10,15H,(H2,12,13,14).
What are the key properties of (4-aminopyrimidin-2-yl)-phenylmethanethiol?
(4-aminopyrimidin-2-yl)-phenylmethanethiol has a molecular weight of 217.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopyrimidin-2-yl)-phenylmethanethiol is sourced from PubChem (CID 56693027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).