2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol

C18H18N4O2S — CID 135715987

IUPAC2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O
InChIInChI=1S/C18H18N4O2S/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/h6-9,23-24H,2-5H2,1H3,(H,19,20,22)/b21-10+
InChIKeyIMZXEXALIANGGH-UFFVCSGVSA-N
MW354.44 g/mol
LogP3.82
Rot. Bonds3

About 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol

2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol (PubChem CID 135715987) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol
PubChem CID135715987
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol
SMILESC/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O
InChIInChI=1S/C18H18N4O2S/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/h6-9,23-24H,2-5H2,1H3,(H,19,20,22)/b21-10+
InChIKeyIMZXEXALIANGGH-UFFVCSGVSA-N
XLogP3.82
TPSA90.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.82
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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Related Compounds

4-[(2E)-2-(2,3-dimethoxybenzylidene)hydrazinyl]-5-phenylthieno[2,3-d]pyrimidine
CID 9635544
2-Methoxy-6-((2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazineylidene)methyl)phenol
CID 135476824
(E)-1-((2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazono)methyl)naphthalen-2-ol
CID 135532991
3-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 9624764
2-Methoxy-5-[(2-{8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2,4,6-tetraen-3-yl}hydrazin-1-ylidene)methyl]phenol
CID 9667903
2,5-dihydroxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
CID 134149757
2-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135498054
4-{(E)-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl}phenol
CID 135521501
2-[(Z)-N-[(6-chloro-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
CID 137290293
2-[(Z)-N-[(6-ethyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137303107
2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
CID 137304394
2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137316398

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol?
The IUPAC name of 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol (CID 135715987) is 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol?
The canonical SMILES for 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol is C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1cc(O)ccc1O.
What is the InChIKey of 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol?
The InChIKey is IMZXEXALIANGGH-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18N4O2S/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/h6-9,23-24H,2-5H2,1H3,(H,19,20,22)/b21-10+.
What are the key properties of 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol?
2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol has a molecular weight of 354.44 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol is sourced from PubChem (CID 135715987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).