4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol

C17H17N3OS — CID 5104861

IUPAC4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
SMILESCc1nc(Nc2ccc(O)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H17N3OS/c1-10-18-16(20-11-6-8-12(21)9-7-11)15-13-4-2-3-5-14(13)22-17(15)19-10/h6-9,21H,2-5H2,1H3,(H,18,19,20)
InChIKeyUPZBDIGFGBVZKQ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.33
Rot. Bonds2

About 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol

4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol (PubChem CID 5104861) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol.

Molecular Properties

Compound Name4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
PubChem CID5104861
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol
SMILESCc1nc(Nc2ccc(O)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C17H17N3OS/c1-10-18-16(20-11-6-8-12(21)9-7-11)15-13-4-2-3-5-14(13)22-17(15)19-10/h6-9,21H,2-5H2,1H3,(H,18,19,20)
InChIKeyUPZBDIGFGBVZKQ-UHFFFAOYSA-N
XLogP4.33
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?
The IUPAC name of 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol (CID 5104861) is 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol.
What is the SMILES notation for 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?
The canonical SMILES for 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol is Cc1nc(Nc2ccc(O)cc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?
The InChIKey is UPZBDIGFGBVZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-18-16(20-11-6-8-12(21)9-7-11)15-13-4-2-3-5-14(13)22-17(15)19-10/h6-9,21H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol?
4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol has a molecular weight of 311.41 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenol is sourced from PubChem (CID 5104861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).