N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide

C20H21BrN4O2S — CID 4217943

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)/N=N/c1c(O)[nH]c2ccc(Br)cc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21BrN4O2S/c21-13-1-2-15-14(6-13)16(17(26)22-15)24-25-19(28)23-18(27)20-7-10-3-11(8-20)5-12(4-10)9-20/h1-2,6,10-12,22,26H,3-5,7-9H2,(H,23,27,28)/b25-24+
InChIKeyIHNQYXMQSWOYSL-OCOZRVBESA-N
MW461.39 g/mol
LogP5.34
Rot. Bonds2

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide (PubChem CID 4217943) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide
PubChem CID4217943
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)/N=N/c1c(O)[nH]c2ccc(Br)cc12)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H21BrN4O2S/c21-13-1-2-15-14(6-13)16(17(26)22-15)24-25-19(28)23-18(27)20-7-10-3-11(8-20)5-12(4-10)9-20/h1-2,6,10-12,22,26H,3-5,7-9H2,(H,23,27,28)/b25-24+
InChIKeyIHNQYXMQSWOYSL-OCOZRVBESA-N
XLogP5.34
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide (CID 4217943) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide is O=C(NC(=S)/N=N/c1c(O)[nH]c2ccc(Br)cc12)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide?
The InChIKey is IHNQYXMQSWOYSL-OCOZRVBESA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c21-13-1-2-15-14(6-13)16(17(26)22-15)24-25-19(28)23-18(27)20-7-10-3-11(8-20)5-12(4-10)9-20/h1-2,6,10-12,22,26H,3-5,7-9H2,(H,23,27,28)/b25-24+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide has a molecular weight of 461.39 g/mol, XLogP of 5.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 4217943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).