4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride

C16H12BrClN4S — CID 45265311

IUPAC4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride
SMILESCl.Nc1ccc2c(c1)sc1c(Nc3cccc(Br)c3)ncnc12
InChIInChI=1S/C16H11BrN4S.ClH/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-5-4-10(18)7-13(12)22-15;/h1-8H,18H2,(H,19,20,21);1H
InChIKeyMQJYHVFYOAMBEB-UHFFFAOYSA-N
MW407.72 g/mol
LogP5.35
Rot. Bonds2

About 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride

4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride (PubChem CID 45265311) has the molecular formula C16H12BrClN4S and a molecular weight of 407.72 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride
PubChem CID45265311
Molecular FormulaC16H12BrClN4S
Molecular Weight407.72 g/mol
Exact Mass405.97
IUPAC Name4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride
SMILESCl.Nc1ccc2c(c1)sc1c(Nc3cccc(Br)c3)ncnc12
InChIInChI=1S/C16H11BrN4S.ClH/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-5-4-10(18)7-13(12)22-15;/h1-8H,18H2,(H,19,20,21);1H
InChIKeyMQJYHVFYOAMBEB-UHFFFAOYSA-N
XLogP5.35
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.72
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride?
The IUPAC name of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride (CID 45265311) is 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride.
What is the SMILES notation for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride?
The canonical SMILES for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride is Cl.Nc1ccc2c(c1)sc1c(Nc3cccc(Br)c3)ncnc12.
What is the InChIKey of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride?
The InChIKey is MQJYHVFYOAMBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S.ClH/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-5-4-10(18)7-13(12)22-15;/h1-8H,18H2,(H,19,20,21);1H.
What are the key properties of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride?
4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride has a molecular weight of 407.72 g/mol, XLogP of 5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine;hydrochloride is sourced from PubChem (CID 45265311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).