benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate

C30H26Br2N4S4 — CID 139073294

IUPACbenzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1ccccc1Br)SCc1ccccc1.S=C(N/N=C/c1ccccc1Br)SCc1ccccc1
InChIInChI=1S/2C15H13BrN2S2/c2*16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h2*1-10H,11H2,(H,18,19)/b2*17-10+
InChIKeySNRWCXBMPWWXLW-OOMYKBSDSA-N
MW730.64 g/mol
LogP9.18
Rot. Bonds8

About benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate

benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate (PubChem CID 139073294) has the molecular formula C30H26Br2N4S4 and a molecular weight of 730.64 g/mol. Its IUPAC name is benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
PubChem CID139073294
Molecular FormulaC30H26Br2N4S4
Molecular Weight730.64 g/mol
Exact Mass727.94
IUPAC Namebenzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1ccccc1Br)SCc1ccccc1.S=C(N/N=C/c1ccccc1Br)SCc1ccccc1
InChIInChI=1S/2C15H13BrN2S2/c2*16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h2*1-10H,11H2,(H,18,19)/b2*17-10+
InChIKeySNRWCXBMPWWXLW-OOMYKBSDSA-N
XLogP9.18
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.64
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
CID 71626055
bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
CID 50919923
zinc;(E)-1-benzylsulfanyl-N-[(E)-(2-bromophenyl)methylideneamino]-1-sulfenatomethanimine;(E)-benzylsulfanyl-[(E)-(2-bromophenyl)methylidenehydrazinylidene]-sulfidomethane
CID 71626054

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate (CID 139073294) is benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate is S=C(N/N=C/c1ccccc1Br)SCc1ccccc1.S=C(N/N=C/c1ccccc1Br)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate?
The InChIKey is SNRWCXBMPWWXLW-OOMYKBSDSA-N. The full InChI is InChI=1S/2C15H13BrN2S2/c2*16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h2*1-10H,11H2,(H,18,19)/b2*17-10+.
What are the key properties of benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate?
benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate has a molecular weight of 730.64 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 139073294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).