N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide

C15H12BrN5O2S — CID 135812048

IUPACN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(=S)[nH]1)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H12BrN5O2S/c16-9-1-2-12-11(3-9)8(6-17-12)7-18-21-14(23)5-10-4-13(22)20-15(24)19-10/h1-4,6-7,17H,5H2,(H,21,23)(H2,19,20,22,24)/b18-7+
InChIKeyZXLFHPCEMOGZIN-CNHKJKLMSA-N
MW406.27 g/mol
LogP2.37
Rot. Bonds4

About N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide

N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide (PubChem CID 135812048) has the molecular formula C15H12BrN5O2S and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
PubChem CID135812048
Molecular FormulaC15H12BrN5O2S
Molecular Weight406.27 g/mol
Exact Mass404.99
IUPAC NameN-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(=S)[nH]1)N/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C15H12BrN5O2S/c16-9-1-2-12-11(3-9)8(6-17-12)7-18-21-14(23)5-10-4-13(22)20-15(24)19-10/h1-4,6-7,17H,5H2,(H,21,23)(H2,19,20,22,24)/b18-7+
InChIKeyZXLFHPCEMOGZIN-CNHKJKLMSA-N
XLogP2.37
TPSA105.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
The IUPAC name of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide (CID 135812048) is N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
The canonical SMILES for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide is O=C(Cc1cc(=O)[nH]c(=S)[nH]1)N/N=C/c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
The InChIKey is ZXLFHPCEMOGZIN-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H12BrN5O2S/c16-9-1-2-12-11(3-9)8(6-17-12)7-18-21-14(23)5-10-4-13(22)20-15(24)19-10/h1-4,6-7,17H,5H2,(H,21,23)(H2,19,20,22,24)/b18-7+.
What are the key properties of N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide?
N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide has a molecular weight of 406.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetamide is sourced from PubChem (CID 135812048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).