6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione

C10H12N2S — CID 130658473

IUPAC6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESC#Cc1[nH]c(C(C)C)nc(=S)c1C
InChIInChI=1S/C10H12N2S/c1-5-8-7(4)10(13)12-9(11-8)6(2)3/h1,6H,2-4H3,(H,11,12,13)
InChIKeyOHCWITCBKXCOFU-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.55
Rot. Bonds1

About 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione

6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 130658473) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID130658473
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione
SMILESC#Cc1[nH]c(C(C)C)nc(=S)c1C
InChIInChI=1S/C10H12N2S/c1-5-8-7(4)10(13)12-9(11-8)6(2)3/h1,6H,2-4H3,(H,11,12,13)
InChIKeyOHCWITCBKXCOFU-UHFFFAOYSA-N
XLogP2.55
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropyl-6-methylpyrimidine-4-thiol
CID 7131471
5,6-dimethyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106476606
2-Ethyl-4-mercapto-6-methylpyrimidine-5-carbonitrile
CID 25536082
2,5,6-trimethyl-1H-pyrimidine-4-thione
CID 53976269
5-methyl-2,6-di(propan-2-yl)-1H-pyrimidine-4-thione
CID 106517865
5,6-dimethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077026
6-Ethyl-2-isopropyl-5-methyl-pyrimidine-4-thiol
CID 94077030
2-ethyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 94077048
2,6-diethyl-5-methyl-1H-pyrimidine-4-thione
CID 94077051
2-tert-butyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476580
5,6-dimethyl-2-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 106476752
2-butan-2-yl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476766

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione (CID 130658473) is 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is C#Cc1[nH]c(C(C)C)nc(=S)c1C.
What is the InChIKey of 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OHCWITCBKXCOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-5-8-7(4)10(13)12-9(11-8)6(2)3/h1,6H,2-4H3,(H,11,12,13).
What are the key properties of 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione?
6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 192.29 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-5-methyl-2-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 130658473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).