4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

C17H14N4S — CID 5328407

IUPAC4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESCc1cccc(Nc2ncnc3c2sc2ccc(N)cc23)c1
InChIInChI=1S/C17H14N4S/c1-10-3-2-4-12(7-10)21-17-16-15(19-9-20-17)13-8-11(18)5-6-14(13)22-16/h2-9H,18H2,1H3,(H,19,20,21)
InChIKeyOIFDROVQDZHYPF-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.48
Rot. Bonds2

About 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328407) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328407
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESCc1cccc(Nc2ncnc3c2sc2ccc(N)cc23)c1
InChIInChI=1S/C17H14N4S/c1-10-3-2-4-12(7-10)21-17-16-15(19-9-20-17)13-8-11(18)5-6-14(13)22-16/h2-9H,18H2,1H3,(H,19,20,21)
InChIKeyOIFDROVQDZHYPF-UHFFFAOYSA-N
XLogP4.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 61
CID 5328409
Benzothieno[3,2-d]pyrimidine deriv. 63
CID 5328411
Benzothieno[3,2-d]pyrimidine deriv. 64
CID 5328412
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Benzothieno[3,2-d]pyrimidine deriv. 53
CID 5328401
Benzothieno[3,2-d]pyrimidine deriv. 57
CID 5328405
Benzothieno[3,2-d]pyrimidine deriv. 70
CID 5328418
Benzothieno[3,2-d]pyrimidine deriv. 71
CID 5328419
6-Phenyl-thieno[3,2-d]pyrimidin-4-ylamine
CID 11499583
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328407) is 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is Cc1cccc(Nc2ncnc3c2sc2ccc(N)cc23)c1.
What is the InChIKey of 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is OIFDROVQDZHYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-10-3-2-4-12(7-10)21-17-16-15(19-9-20-17)13-8-11(18)5-6-14(13)22-16/h2-9H,18H2,1H3,(H,19,20,21).
What are the key properties of 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 306.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylphenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 5328407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).