2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol

C16H16N4OS — CID 137304394

IUPAC2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccccc1O
InChIInChI=1S/C16H16N4OS/c1-9-11(3)22-16-14(9)15(17-8-18-16)20-19-10(2)12-6-4-5-7-13(12)21/h4-8,21H,1-3H3,(H,17,18,20)/b19-10-
InChIKeyYOHWPQYAGQPGKP-GRSHGNNSSA-N
MW312.40 g/mol
LogP3.85
Rot. Bonds3

About 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol

2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 137304394) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID137304394
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccccc1O
InChIInChI=1S/C16H16N4OS/c1-9-11(3)22-16-14(9)15(17-8-18-16)20-19-10(2)12-6-4-5-7-13(12)21/h4-8,21H,1-3H3,(H,17,18,20)/b19-10-
InChIKeyYOHWPQYAGQPGKP-GRSHGNNSSA-N
XLogP3.85
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.85
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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Related Compounds

2-[(E)-[(3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 136238817
4-[2-[(5-Methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl]phenol
CID 23632056
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-{(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-[(E)-C-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)carbonimidoyl]benzene-1,4-diol
CID 135715987
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-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]benzene-1,4-diol
CID 137316398
2-[(E)-N-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]phenol
CID 137316442

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol (CID 137304394) is 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol is C/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccccc1O.
What is the InChIKey of 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is YOHWPQYAGQPGKP-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-9-11(3)22-16-14(9)15(17-8-18-16)20-19-10(2)12-6-4-5-7-13(12)21/h4-8,21H,1-3H3,(H,17,18,20)/b19-10-.
What are the key properties of 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol?
2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 312.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 137304394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).