4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C15H15N5S — CID 3006452

IUPAC4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCc1ccccc1Cn1cc(C(N)=S)c2c(N)ncnc21
InChIInChI=1S/C15H15N5S/c1-9-4-2-3-5-10(9)6-20-7-11(14(17)21)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,21)(H2,16,18,19)
InChIKeyPMZMUVDIJJLPRQ-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.00
Rot. Bonds3

About 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 3006452) has the molecular formula C15H15N5S and a molecular weight of 297.39 g/mol. Its IUPAC name is 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID3006452
Molecular FormulaC15H15N5S
Molecular Weight297.39 g/mol
Exact Mass297.10
IUPAC Name4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESCc1ccccc1Cn1cc(C(N)=S)c2c(N)ncnc21
InChIInChI=1S/C15H15N5S/c1-9-4-2-3-5-10(9)6-20-7-11(14(17)21)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,21)(H2,16,18,19)
InChIKeyPMZMUVDIJJLPRQ-UHFFFAOYSA-N
XLogP2.00
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-7-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 3006451
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 510433
CID 19431496
CID 19431496
CID 19431502
CID 19431502
5-benzyl-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 161037296
N,N-dimethyl-9-[(2-methylphenyl)methyl]purin-6-amine
CID 14022452
1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
CID 63385384
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161
3-methyl-5-[(2-methylphenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22334920
(2-methylphenyl)methylthiourea
CID 18399980
2,3,4-trimethyl-1-[(2-methylphenyl)methyl]pyrrole
CID 63926468

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 3006452) is 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide is Cc1ccccc1Cn1cc(C(N)=S)c2c(N)ncnc21.
What is the InChIKey of 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is PMZMUVDIJJLPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5S/c1-9-4-2-3-5-10(9)6-20-7-11(14(17)21)12-13(16)18-8-19-15(12)20/h2-5,7-8H,6H2,1H3,(H2,17,21)(H2,16,18,19).
What are the key properties of 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 297.39 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 3006452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).