[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea

C10H10BrN3S — CID 25105562

IUPAC[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCc2cc(Br)ccc21
InChIInChI=1S/C10H10BrN3S/c11-7-2-3-8-6(5-7)1-4-9(8)13-14-10(12)15/h2-3,5H,1,4H2,(H3,12,14,15)/b13-9+
InChIKeyRDAOLKVZMVZGPI-UKTHLTGXSA-N
MW284.18 g/mol
LogP1.93
Rot. Bonds1

About [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea

[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea (PubChem CID 25105562) has the molecular formula C10H10BrN3S and a molecular weight of 284.18 g/mol. Its IUPAC name is [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea
PubChem CID25105562
Molecular FormulaC10H10BrN3S
Molecular Weight284.18 g/mol
Exact Mass282.98
IUPAC Name[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCc2cc(Br)ccc21
InChIInChI=1S/C10H10BrN3S/c11-7-2-3-8-6(5-7)1-4-9(8)13-14-10(12)15/h2-3,5H,1,4H2,(H3,12,14,15)/b13-9+
InChIKeyRDAOLKVZMVZGPI-UKTHLTGXSA-N
XLogP1.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea?
The IUPAC name of [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea (CID 25105562) is [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea is NC(=S)N/N=C1\CCc2cc(Br)ccc21.
What is the InChIKey of [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea?
The InChIKey is RDAOLKVZMVZGPI-UKTHLTGXSA-N. The full InChI is InChI=1S/C10H10BrN3S/c11-7-2-3-8-6(5-7)1-4-9(8)13-14-10(12)15/h2-3,5H,1,4H2,(H3,12,14,15)/b13-9+.
What are the key properties of [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea?
[(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea has a molecular weight of 284.18 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-bromo-2,3-dihydroinden-1-ylidene)amino]thiourea is sourced from PubChem (CID 25105562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).