3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol

C8H8N2S — CID 169485983

IUPAC3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol
SMILESCc1ccnc(C#CCS)n1
InChIInChI=1S/C8H8N2S/c1-7-4-5-9-8(10-7)3-2-6-11/h4-5,11H,6H2,1H3
InChIKeyDRSWORHVXUTZKZ-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.07
Rot. Bonds

About 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol

3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol (PubChem CID 169485983) has the molecular formula C8H8N2S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol
PubChem CID169485983
Molecular FormulaC8H8N2S
Molecular Weight164.23 g/mol
Exact Mass164.04
IUPAC Name3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol
SMILESCc1ccnc(C#CCS)n1
InChIInChI=1S/C8H8N2S/c1-7-4-5-9-8(10-7)3-2-6-11/h4-5,11H,6H2,1H3
InChIKeyDRSWORHVXUTZKZ-UHFFFAOYSA-N
XLogP1.07
TPSA25.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
CID 122242292
methyl 4-(4-methylpyrimidin-2-yl)but-3-ynoate
CID 170468907
3-(5-methyl-2-pyridinyl)prop-2-yne-1-thiol
CID 169486018
3-[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]thiophen-3-yl]prop-2-yn-1-ol
CID 62269824
4-methyl-N,N-bis(sulfanyl)pyrimidin-2-amine
CID 89307492
4-methyl-N-pent-3-ynylpyrimidin-2-amine
CID 116644591
2-but-2-ynoxy-4-methylpyrimidine
CID 126954199
ethane;ethene;4-methylpyrimidin-2-amine
CID 142106657
2-(bromomethyl)-4-methylpyrimidine
CID 86070948
3-[4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 55053995
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
CID 122242291

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol (CID 169485983) is 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol is Cc1ccnc(C#CCS)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol?
The InChIKey is DRSWORHVXUTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2S/c1-7-4-5-9-8(10-7)3-2-6-11/h4-5,11H,6H2,1H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol?
3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol has a molecular weight of 164.23 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169485983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).