4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol

C17H16N4S3 — CID 135984128

IUPAC4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol
SMILESCSc1cc(N)nc(SCc2cccnc2-c2ccc(S)cc2)n1
InChIInChI=1S/C17H16N4S3/c1-23-15-9-14(18)20-17(21-15)24-10-12-3-2-8-19-16(12)11-4-6-13(22)7-5-11/h2-9,22H,10H2,1H3,(H2,18,20,21)
InChIKeyOUWPMVKIJCIIBJ-UHFFFAOYSA-N
MW372.54 g/mol
LogP4.42
Rot. Bonds5

About 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol

4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol (PubChem CID 135984128) has the molecular formula C17H16N4S3 and a molecular weight of 372.54 g/mol. Its IUPAC name is 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol.

Molecular Properties

Compound Name4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol
PubChem CID135984128
Molecular FormulaC17H16N4S3
Molecular Weight372.54 g/mol
Exact Mass372.05
IUPAC Name4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol
SMILESCSc1cc(N)nc(SCc2cccnc2-c2ccc(S)cc2)n1
InChIInChI=1S/C17H16N4S3/c1-23-15-9-14(18)20-17(21-15)24-10-12-3-2-8-19-16(12)11-4-6-13(22)7-5-11/h2-9,22H,10H2,1H3,(H2,18,20,21)
InChIKeyOUWPMVKIJCIIBJ-UHFFFAOYSA-N
XLogP4.42
TPSA64.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxy-2-pyridinyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294000
2-[(3-cyclopropyl-2-pyridinyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293893
6-chloro-2-[[2-(2,6-dichlorophenyl)-3-pyridinyl]methylsulfanyl]pyrimidin-4-amine
CID 150380630
2-[(2,6-difluorophenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23293839
6-methylsulfanyl-2-pyridin-2-ylsulfanylpyrimidin-4-amine
CID 152655143
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294002
2-[[4-(2-methylpropyl)-2-pyridinyl]methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 54363248
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
2-[(6-methyl-1,3-benzodioxol-4-yl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
CID 23294049
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
CID 54160486
6-methylsulfanyl-2-[(3-nitrophenyl)methylsulfanyl]pyrimidin-4-amine
CID 23293852
6-chloro-2-[(2-cyclopentyl-3-pyridinyl)methylsulfanyl]pyrimidin-4-amine
CID 19610677

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol?
The IUPAC name of 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol (CID 135984128) is 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol.
What is the SMILES notation for 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol?
The canonical SMILES for 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol is CSc1cc(N)nc(SCc2cccnc2-c2ccc(S)cc2)n1.
What is the InChIKey of 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol?
The InChIKey is OUWPMVKIJCIIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S3/c1-23-15-9-14(18)20-17(21-15)24-10-12-3-2-8-19-16(12)11-4-6-13(22)7-5-11/h2-9,22H,10H2,1H3,(H2,18,20,21).
What are the key properties of 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol?
4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol has a molecular weight of 372.54 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]benzenethiol is sourced from PubChem (CID 135984128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).