(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol

C9H11N3S — CID 87896349

IUPAC(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol
SMILESCc1cc(C)n2cc(CS)nc2n1
InChIInChI=1S/C9H11N3S/c1-6-3-7(2)12-4-8(5-13)11-9(12)10-6/h3-4,13H,5H2,1-2H3
InChIKeyBJTVLEZLUJKENK-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.78
Rot. Bonds1

About (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol

(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol (PubChem CID 87896349) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol.

Molecular Properties

Compound Name(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol
PubChem CID87896349
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol
SMILESCc1cc(C)n2cc(CS)nc2n1
InChIInChI=1S/C9H11N3S/c1-6-3-7(2)12-4-8(5-13)11-9(12)10-6/h3-4,13H,5H2,1-2H3
InChIKeyBJTVLEZLUJKENK-UHFFFAOYSA-N
XLogP1.78
TPSA30.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-2-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyrimidine
CID 23910306
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propan-1-ol
CID 112695433
(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl N'-aminocarbamimidothioate
CID 77060718
4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-2,6-dimethylmorpholine
CID 23962445
3-[2-cyanoethyl-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]amino]propanenitrile
CID 75496477
N-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-N-methyl-1-phenylmethanamine
CID 2473900
1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-2-methylpiperidin-4-amine
CID 115313227
1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]pyridin-1-ium-2-amine
CID 21239033
(3R)-1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]pyrrolidin-3-ol
CID 112734197
(2R)-1-[4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperazin-1-yl]propan-2-ol
CID 95757591
(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl pyrrolidine-1-carbodithioate
CID 47109704
1-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]triazole-4-carboxylic acid
CID 62059594

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol?
The IUPAC name of (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol (CID 87896349) is (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol.
What is the SMILES notation for (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol?
The canonical SMILES for (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol is Cc1cc(C)n2cc(CS)nc2n1.
What is the InChIKey of (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol?
The InChIKey is BJTVLEZLUJKENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-6-3-7(2)12-4-8(5-13)11-9(12)10-6/h3-4,13H,5H2,1-2H3.
What are the key properties of (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol?
(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol has a molecular weight of 193.27 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methanethiol is sourced from PubChem (CID 87896349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).