2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide

C14H14N4S — CID 107547264

IUPAC2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C14H14N4S/c1-9-6-12(13(15)19)17-14(16-9)18-7-10-4-2-3-5-11(10)8-18/h2-6H,7-8H2,1H3,(H2,15,19)
InChIKeyPJHNJVNSCORECG-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.94
Rot. Bonds2

About 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide

2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547264) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547264
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C14H14N4S/c1-9-6-12(13(15)19)17-14(16-9)18-7-10-4-2-3-5-11(10)8-18/h2-6H,7-8H2,1H3,(H2,15,19)
InChIKeyPJHNJVNSCORECG-UHFFFAOYSA-N
XLogP1.94
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carbothioamide
CID 107547681
2-(4-tert-butylpiperidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547245
2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546997
2-(4-acetyl-1,4-diazepan-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107547072
2-(2-ethylpyrrolidin-1-yl)-6-methylpyrimidine-4-carbothioamide
CID 107546727
2-[1-(4-carbamothioyl-6-methylpyrimidin-2-yl)piperidin-4-yl]acetamide
CID 107547028
6-methyl-2-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carbothioamide
CID 107547883
2-[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyrimidine-4-carbothioamide
CID 107547420
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 107553920
2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 112909262
2-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 112909449
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109323127

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide (CID 107547264) is 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is PJHNJVNSCORECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-9-6-12(13(15)19)17-14(16-9)18-7-10-4-2-3-5-11(10)8-18/h2-6H,7-8H2,1H3,(H2,15,19).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide?
2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 270.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).