bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide

C8H10Br4N2S2 — CID 124524366

IUPACbis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide
SMILESN#CN=C(SC[C@@H](Br)CBr)SC[C@@H](Br)CBr
InChIInChI=1S/C8H10Br4N2S2/c9-1-6(11)3-15-8(14-5-13)16-4-7(12)2-10/h6-7H,1-4H2/t6-,7-/m0/s1
InChIKeyLIHVYIJZAPOEDI-BQBZGAKWSA-N
MW517.93 g/mol
LogP4.61
Rot. Bonds6

About bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide

bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide (PubChem CID 124524366) has the molecular formula C8H10Br4N2S2 and a molecular weight of 517.93 g/mol. Its IUPAC name is bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide.

Molecular Properties

Compound Namebis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide
PubChem CID124524366
Molecular FormulaC8H10Br4N2S2
Molecular Weight517.93 g/mol
Exact Mass513.70
IUPAC Namebis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide
SMILESN#CN=C(SC[C@@H](Br)CBr)SC[C@@H](Br)CBr
InChIInChI=1S/C8H10Br4N2S2/c9-1-6(11)3-15-8(14-5-13)16-4-7(12)2-10/h6-7H,1-4H2/t6-,7-/m0/s1
InChIKeyLIHVYIJZAPOEDI-BQBZGAKWSA-N
XLogP4.61
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide?
The IUPAC name of bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide (CID 124524366) is bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide.
What is the SMILES notation for bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide?
The canonical SMILES for bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide is N#CN=C(SC[C@@H](Br)CBr)SC[C@@H](Br)CBr.
What is the InChIKey of bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide?
The InChIKey is LIHVYIJZAPOEDI-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10Br4N2S2/c9-1-6(11)3-15-8(14-5-13)16-4-7(12)2-10/h6-7H,1-4H2/t6-,7-/m0/s1.
What are the key properties of bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide?
bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide has a molecular weight of 517.93 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R)-2,3-dibromopropyl]sulfanyl]methylidenecyanamide is sourced from PubChem (CID 124524366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).