2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol

C18H14N4OS — CID 137316442

IUPAC2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1ncnc2sc3ccccc3c12)c1ccccc1O
InChIInChI=1S/C18H14N4OS/c1-11(12-6-2-4-8-14(12)23)21-22-17-16-13-7-3-5-9-15(13)24-18(16)20-10-19-17/h2-10,23H,1H3,(H,19,20,22)/b21-11+
InChIKeyXCXFEMHOYVCTHT-SRZZPIQSSA-N
MW334.40 g/mol
LogP4.39
Rot. Bonds3

About 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol

2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol (PubChem CID 137316442) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol
PubChem CID137316442
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1ncnc2sc3ccccc3c12)c1ccccc1O
InChIInChI=1S/C18H14N4OS/c1-11(12-6-2-4-8-14(12)23)21-22-17-16-13-7-3-5-9-15(13)24-18(16)20-10-19-17/h2-10,23H,1H3,(H,19,20,22)/b21-11+
InChIKeyXCXFEMHOYVCTHT-SRZZPIQSSA-N
XLogP4.39
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol (CID 137316442) is 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1ncnc2sc3ccccc3c12)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol?
The InChIKey is XCXFEMHOYVCTHT-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-11(12-6-2-4-8-14(12)23)21-22-17-16-13-7-3-5-9-15(13)24-18(16)20-10-19-17/h2-10,23H,1H3,(H,19,20,22)/b21-11+.
What are the key properties of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol?
2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol has a molecular weight of 334.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 137316442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).