benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate

C15H14BrN3S — CID 168600576

IUPACbenzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Br)c1)SCc1ccccc1
InChIInChI=1S/C15H14BrN3S/c16-14-8-4-7-13(9-14)10-18-19-15(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,17,19)
InChIKeyMAYMWPRRDFRDRW-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.03
Rot. Bonds4

About benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate (PubChem CID 168600576) has the molecular formula C15H14BrN3S and a molecular weight of 348.27 g/mol. Its IUPAC name is benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate
PubChem CID168600576
Molecular FormulaC15H14BrN3S
Molecular Weight348.27 g/mol
Exact Mass347.01
IUPAC Namebenzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(Br)c1)SCc1ccccc1
InChIInChI=1S/C15H14BrN3S/c16-14-8-4-7-13(9-14)10-18-19-15(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,17,19)
InChIKeyMAYMWPRRDFRDRW-UHFFFAOYSA-N
XLogP4.03
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(3-bromophenyl)methylideneamino]guanidine;hydrochloride
CID 87880607
Benzaldehyde 3-benzylisothiosemicarbazone
CID 9602279
N''-[(E)-(3-Bromophenyl)methylidene]carbonohydrazonic diamide
CID 9561656
3-[(E)-benzylideneamino]-2-[(4-bromophenyl)methyl]isothiourea
CID 53248984
5-(4-bromophenyl)-6H-1,3,4-thiadiazin-2-amine
CID 839873
benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
CID 71626055
benzaldehyde-S-benzylisothiosemicarbazone
CID 129835565
benzaldehyde-S-4-bromobenzylisothiosemicarbazone
CID 129835568
benzyl N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidothioate
CID 73946147
benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate
CID 168600587
benzyl N'-[(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168600589
benzyl N'-[(3-fluorophenyl)methylideneamino]carbamimidothioate
CID 168600590

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate (CID 168600576) is benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(Br)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate?
The InChIKey is MAYMWPRRDFRDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3S/c16-14-8-4-7-13(9-14)10-18-19-15(17)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,17,19).
What are the key properties of benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate has a molecular weight of 348.27 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-bromophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168600576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).