4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid

C15H9BrN2O5S2 — CID 169359908

IUPAC4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNC(=S)Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9BrN2O5S2/c16-8-5-9(25(21,22)23)12(18-15(17)24)11-10(8)13(19)6-3-1-2-4-7(6)14(11)20/h1-5H,(H3,17,18,24)(H,21,22,23)
InChIKeySKSVZLKIQWARKW-UHFFFAOYSA-N
MW441.28 g/mol
LogP2.13
Rot. Bonds2

About 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid

4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 169359908) has the molecular formula C15H9BrN2O5S2 and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID169359908
Molecular FormulaC15H9BrN2O5S2
Molecular Weight441.28 g/mol
Exact Mass439.91
IUPAC Name4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESNC(=S)Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H9BrN2O5S2/c16-8-5-9(25(21,22)23)12(18-15(17)24)11-10(8)13(19)6-3-1-2-4-7(6)14(11)20/h1-5H,(H3,17,18,24)(H,21,22,23)
InChIKeySKSVZLKIQWARKW-UHFFFAOYSA-N
XLogP2.13
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-bromo-2-methoxy-9,10-dioxoanthracen-1-yl)acetamide
CID 154173793
5-acetamido-1-amino-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 19851230
CID 131862171
CID 131862171
(9,10-dioxoanthracen-1-yl)thiourea
CID 82030669
1-amino-4-bromo-9,10-dioxoanthracene-2,7-disulfonic acid
CID 53422342
1-acetamido-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
CID 18877542
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
1-amino-4-bromo-7-chloro-9,10-dioxoanthracene-2-sulfonic acid
CID 20541096
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
(Z)-4-[(2,4-dibromo-9,10-dioxoanthracen-1-yl)amino]-4-oxobut-2-enoic acid
CID 18877490
1-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-4-bromo-9,10-dioxoanthracene-2-sulfonic acid
CID 168550155
(2,6-dibromo-4-sulfamoylphenyl)thiourea
CID 86202105

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 169359908) is 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid is NC(=S)Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is SKSVZLKIQWARKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O5S2/c16-8-5-9(25(21,22)23)12(18-15(17)24)11-10(8)13(19)6-3-1-2-4-7(6)14(11)20/h1-5H,(H3,17,18,24)(H,21,22,23).
What are the key properties of 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid?
4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 441.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(carbamothioylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 169359908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).