4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine

C16H11N5O2S — CID 146674109

IUPAC4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H11N5O2S/c17-9-1-3-10(4-2-9)20-16-15-14(18-8-19-16)12-7-11(21(22)23)5-6-13(12)24-15/h1-8H,17H2,(H,18,19,20)
InChIKeyXWSGQXROPVLEKE-UHFFFAOYSA-N
MW337.36 g/mol
LogP4.08
Rot. Bonds3

About 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine

4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine (PubChem CID 146674109) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine
PubChem CID146674109
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C16H11N5O2S/c17-9-1-3-10(4-2-9)20-16-15-14(18-8-19-16)12-7-11(21(22)23)5-6-13(12)24-15/h1-8H,17H2,(H,18,19,20)
InChIKeyXWSGQXROPVLEKE-UHFFFAOYSA-N
XLogP4.08
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-6-nitroquinazolin-4-amine
CID 127027330
4-N-[5-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850524
N-(4-nitrophenyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 91407901
N-(2-aminophenyl)-4-[(6-nitroquinazolin-4-yl)amino]benzamide
CID 71470924
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
3-[(6-nitroquinazolin-4-yl)amino]phenol
CID 7200288
N-[4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-nitroquinazolin-4-amine
CID 162431934
N-(1H-indol-5-yl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23366741
N-(1H-indazol-5-yl)-6-nitroquinazolin-4-amine
CID 23366750
2,3-difluoro-5-nitro-1-benzothiophene
CID 131059843
6-nitro-9H-carbazol-3-amine
CID 175861785
4-(3-nitrophenanthridin-9-yl)aniline
CID 154205991

Frequently Asked Questions

What is the IUPAC name of 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine (CID 146674109) is 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine is Nc1ccc(Nc2ncnc3c2sc2ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine?
The InChIKey is XWSGQXROPVLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c17-9-1-3-10(4-2-9)20-16-15-14(18-8-19-16)12-7-11(21(22)23)5-6-13(12)24-15/h1-8H,17H2,(H,18,19,20).
What are the key properties of 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine?
4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine has a molecular weight of 337.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(8-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)benzene-1,4-diamine is sourced from PubChem (CID 146674109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).