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

C18H14N4O2S — CID 137316398

IUPAC2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\Nc1ncnc2sc3ccccc3c12)c1cc(O)ccc1O
InChIInChI=1S/C18H14N4O2S/c1-10(13-8-11(23)6-7-14(13)24)21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-9-19-17/h2-9,23-24H,1H3,(H,19,20,22)/b21-10+
InChIKeyTXCXGZGWRHHVHQ-UFFVCSGVSA-N
MW350.40 g/mol
LogP4.09
Rot. Bonds3

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

2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol (PubChem CID 137316398) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol
PubChem CID137316398
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\Nc1ncnc2sc3ccccc3c12)c1cc(O)ccc1O
InChIInChI=1S/C18H14N4O2S/c1-10(13-8-11(23)6-7-14(13)24)21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-9-19-17/h2-9,23-24H,1H3,(H,19,20,22)/b21-10+
InChIKeyTXCXGZGWRHHVHQ-UFFVCSGVSA-N
XLogP4.09
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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]benzene-1,4-diol?
The IUPAC name of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol (CID 137316398) is 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol is C/C(=N\Nc1ncnc2sc3ccccc3c12)c1cc(O)ccc1O.
What is the InChIKey of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol?
The InChIKey is TXCXGZGWRHHVHQ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-10(13-8-11(23)6-7-14(13)24)21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-9-19-17/h2-9,23-24H,1H3,(H,19,20,22)/b21-10+.
What are the key properties of 2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol?
2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol has a molecular weight of 350.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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]benzene-1,4-diol is sourced from PubChem (CID 137316398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).