4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C14H15N3OS — CID 4269053

IUPAC4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCOc1ccccc1Cc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C14H15N3OS/c1-18-12-5-3-2-4-9(12)8-11-10-6-7-15-13(10)17-14(19)16-11/h2-5H,6-8H2,1H3,(H2,15,16,17,19)
InChIKeyYWWXJAXQYDBDTQ-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.71
Rot. Bonds3

About 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 4269053) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID4269053
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESCOc1ccccc1Cc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C14H15N3OS/c1-18-12-5-3-2-4-9(12)8-11-10-6-7-15-13(10)17-14(19)16-11/h2-5H,6-8H2,1H3,(H2,15,16,17,19)
InChIKeyYWWXJAXQYDBDTQ-UHFFFAOYSA-N
XLogP2.71
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 5226070
5-bromo-6-(methoxymethyl)-2-[(2-methoxyphenyl)methyl]-1H-pyrimidine-4-thione
CID 106480653
5-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 106778058
1-(2-ethylphenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3984726
1-(4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3258063
5-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1,3-dihydroimidazole-4-carboxylic acid
CID 117224670
3-[(2-methoxyphenyl)methyl]-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4655842
2-[3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazol-1-yl]benzonitrile
CID 3971025
2-[(2-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 61263830
2-[(2-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475189
4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3686497
4-chloro-2-[(2-methoxyphenyl)methyl]-1H-benzimidazole
CID 60979217

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 4269053) is 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is COc1ccccc1Cc1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is YWWXJAXQYDBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-18-12-5-3-2-4-9(12)8-11-10-6-7-15-13(10)17-14(19)16-11/h2-5H,6-8H2,1H3,(H2,15,16,17,19).
What are the key properties of 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 273.36 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 4269053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).