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

C17H17N3OS — CID 4842959

IUPAC5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
SMILESCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)c(O)c1
InChIInChI=1S/C17H17N3OS/c1-10-6-7-12(13(21)8-10)20-16-15-11-4-2-3-5-14(11)22-17(15)19-9-18-16/h6-9,21H,2-5H2,1H3,(H,18,19,20)
InChIKeySEAFQIQNGDBAAF-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.33
Rot. Bonds2

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

5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol (PubChem CID 4842959) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol.

Molecular Properties

Compound Name5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
PubChem CID4842959
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol
SMILESCc1ccc(Nc2ncnc3sc4c(c23)CCCC4)c(O)c1
InChIInChI=1S/C17H17N3OS/c1-10-6-7-12(13(21)8-10)20-16-15-11-4-2-3-5-14(11)22-17(15)19-9-18-16/h6-9,21H,2-5H2,1H3,(H,18,19,20)
InChIKeySEAFQIQNGDBAAF-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': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15994565
N-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21009767
N-(1,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133422810
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
N-(2,4,5-trichlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 23794696
N-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3771723
2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
CID 21010275
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(3-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 831273
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol?
The IUPAC name of 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol (CID 4842959) is 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol.
What is the SMILES notation for 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol?
The canonical SMILES for 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol is Cc1ccc(Nc2ncnc3sc4c(c23)CCCC4)c(O)c1.
What is the InChIKey of 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol?
The InChIKey is SEAFQIQNGDBAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-10-6-7-12(13(21)8-10)20-16-15-11-4-2-3-5-14(11)22-17(15)19-9-18-16/h6-9,21H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol?
5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)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 5-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenol is sourced from PubChem (CID 4842959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).