N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C18H15N3S — CID 71456855

IUPACN-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1CNc1ncnc2sc3ccccc3c12
InChIInChI=1S/C18H15N3S/c1-12-6-2-3-7-13(12)10-19-17-16-14-8-4-5-9-15(14)22-18(16)21-11-20-17/h2-9,11H,10H2,1H3,(H,19,20,21)
InChIKeyBIOODYUHEWUKRD-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.77
Rot. Bonds3

About N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 71456855) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID71456855
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC NameN-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1CNc1ncnc2sc3ccccc3c12
InChIInChI=1S/C18H15N3S/c1-12-6-2-3-7-13(12)10-19-17-16-14-8-4-5-9-15(14)22-18(16)21-11-20-17/h2-9,11H,10H2,1H3,(H,19,20,21)
InChIKeyBIOODYUHEWUKRD-UHFFFAOYSA-N
XLogP4.77
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 71456855) is N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1ccccc1CNc1ncnc2sc3ccccc3c12.
What is the InChIKey of N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BIOODYUHEWUKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c1-12-6-2-3-7-13(12)10-19-17-16-14-8-4-5-9-15(14)22-18(16)21-11-20-17/h2-9,11H,10H2,1H3,(H,19,20,21).
What are the key properties of N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 305.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 71456855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).