[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide

C16H13BrN2O2S — CID 162330372

IUPAC[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide
SMILESNC(=[NH2+])SCc1ccc2c(c1)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C16H12N2O2S.BrH/c17-16(18)21-8-9-5-6-12-13(7-9)15(20)11-4-2-1-3-10(11)14(12)19;/h1-7H,8H2,(H3,17,18);1H
InChIKeyTWRQDMWSUHUOKE-UHFFFAOYSA-N
MW377.26 g/mol
LogP-2.23
Rot. Bonds2

About [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide

[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide (PubChem CID 162330372) has the molecular formula C16H13BrN2O2S and a molecular weight of 377.26 g/mol. Its IUPAC name is [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide.

Molecular Properties

Compound Name[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide
PubChem CID162330372
Molecular FormulaC16H13BrN2O2S
Molecular Weight377.26 g/mol
Exact Mass375.99
IUPAC Name[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide
SMILESNC(=[NH2+])SCc1ccc2c(c1)C(=O)c1ccccc1C2=O.[Br-]
InChIInChI=1S/C16H12N2O2S.BrH/c17-16(18)21-8-9-5-6-12-13(7-9)15(20)11-4-2-1-3-10(11)14(12)19;/h1-7H,8H2,(H3,17,18);1H
InChIKeyTWRQDMWSUHUOKE-UHFFFAOYSA-N
XLogP-2.23
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
2-propylanthracene-9,10-dione
CID 22643716
[amino-[(3-cyanophenyl)methylsulfanyl]methylidene]azanium bromide
CID 2803477
2,6-bis(hydroxymethyl)anthracene-9,10-dione
CID 68533927
bis[(9,10-dioxoanthracen-2-yl)methyl] pentanedioate
CID 21120719
2-(2-hydroxyiminoethyl)anthracene-9,10-dione
CID 3778978
CID 158261979
CID 158261979
3-ethylfluoren-9-one
CID 11344805
2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]anthracene-9,10-dione
CID 71343927
2-(9-oxofluoren-3-yl)acetate
CID 156673919
anthracene-9,10-dione;carbamic acid
CID 70556478
anthracene-9,10-dione;propane
CID 162068050

Frequently Asked Questions

What is the IUPAC name of [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide?
The IUPAC name of [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide (CID 162330372) is [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide.
What is the SMILES notation for [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide?
The canonical SMILES for [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide is NC(=[NH2+])SCc1ccc2c(c1)C(=O)c1ccccc1C2=O.[Br-].
What is the InChIKey of [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide?
The InChIKey is TWRQDMWSUHUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S.BrH/c17-16(18)21-8-9-5-6-12-13(7-9)15(20)11-4-2-1-3-10(11)14(12)19;/h1-7H,8H2,(H3,17,18);1H.
What are the key properties of [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide?
[amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide has a molecular weight of 377.26 g/mol, XLogP of -2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(9,10-dioxoanthracen-2-yl)methylsulfanyl]methylidene]azanium bromide is sourced from PubChem (CID 162330372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).