(4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol

C5H8N4S2 — CID 141014203

IUPAC(4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol
SMILESNc1cc(N)nc(SCS)n1
InChIInChI=1S/C5H8N4S2/c6-3-1-4(7)9-5(8-3)11-2-10/h1,10H,2H2,(H4,6,7,8,9)
InChIKeyPZMAUMBCRRAEHQ-UHFFFAOYSA-N
MW188.28 g/mol
LogP0.62
Rot. Bonds2

About (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol

(4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol (PubChem CID 141014203) has the molecular formula C5H8N4S2 and a molecular weight of 188.28 g/mol. Its IUPAC name is (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol.

Molecular Properties

Compound Name(4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol
PubChem CID141014203
Molecular FormulaC5H8N4S2
Molecular Weight188.28 g/mol
Exact Mass188.02
IUPAC Name(4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol
SMILESNc1cc(N)nc(SCS)n1
InChIInChI=1S/C5H8N4S2/c6-3-1-4(7)9-5(8-3)11-2-10/h1,10H,2H2,(H4,6,7,8,9)
InChIKeyPZMAUMBCRRAEHQ-UHFFFAOYSA-N
XLogP0.62
TPSA77.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.28
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4,6-diaminopyrimidin-2-yl)sulfanylhexylsulfanyl]pyrimidine-4,6-diamine
CID 13285556
2-[5-(4,6-diaminopyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine-4,6-diamine
CID 13285555
2-prop-2-ynylsulfanylpyrimidine-4,6-diamine
CID 3704317
4-(4,6-diaminopyrimidin-2-yl)sulfanylbutan-1-ol
CID 61297348
2-but-3-ynylsulfanylpyrimidine-4,6-diamine
CID 61296412
3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoic acid
CID 549214
2-[(Z)-3-chloro-2-methylprop-2-enyl]sulfanylpyrimidine-4,6-diamine
CID 106438643
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717
2-(pyrazin-2-ylmethylsulfanyl)pyrimidine-4,6-diamine
CID 61295851
2-hept-6-enylsulfanylpyrimidine-4,6-diamine
CID 107007383
2-(3-phenylprop-2-ynylsulfanyl)pyrimidine-4,6-diamine
CID 62339364
2-[(6-methyl-2-pyridinyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 78994270

Frequently Asked Questions

What is the IUPAC name of (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol?
The IUPAC name of (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol (CID 141014203) is (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol.
What is the SMILES notation for (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol?
The canonical SMILES for (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol is Nc1cc(N)nc(SCS)n1.
What is the InChIKey of (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol?
The InChIKey is PZMAUMBCRRAEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N4S2/c6-3-1-4(7)9-5(8-3)11-2-10/h1,10H,2H2,(H4,6,7,8,9).
What are the key properties of (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol?
(4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol has a molecular weight of 188.28 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diaminopyrimidin-2-yl)sulfanylmethanethiol is sourced from PubChem (CID 141014203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).