[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate

C11H13BrN2S — CID 67025440

IUPAC[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SC/C=C(/C)c1cccc(Br)c1
InChIInChI=1S/C11H13BrN2S/c1-8(5-6-15-11(13)14)9-3-2-4-10(12)7-9/h2-5,7H,6H2,1H3,(H3,13,14)/b8-5-
InChIKeyUKYQBLRNPKGRDY-YVMONPNESA-N
MW285.21 g/mol
LogP3.48
Rot. Bonds3

About [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate

[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate (PubChem CID 67025440) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate.

Molecular Properties

Compound Name[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
PubChem CID67025440
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SC/C=C(/C)c1cccc(Br)c1
InChIInChI=1S/C11H13BrN2S/c1-8(5-6-15-11(13)14)9-3-2-4-10(12)7-9/h2-5,7H,6H2,1H3,(H3,13,14)/b8-5-
InChIKeyUKYQBLRNPKGRDY-YVMONPNESA-N
XLogP3.48
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1-bromo-3-(4-methoxybut-2-en-2-yl)benzene
CID 67539212
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040
(4-carbamimidoylsulfanyl-3-methylbut-2-enyl) carbamimidothioate;dihydrobromide
CID 131874736
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
CID 158566563
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566
3-bromo-N'-propylbenzenecarboximidamide
CID 62049964
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
1-(3-bromophenyl)-3-methylidenepent-4-en-1-imine
CID 145262246
1-bromo-3-(3-fluoroprop-1-en-2-yl)benzene
CID 138039782

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate?
The IUPAC name of [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate (CID 67025440) is [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate.
What is the SMILES notation for [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate?
The canonical SMILES for [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate is [H]/N=C(\N)SC/C=C(/C)c1cccc(Br)c1.
What is the InChIKey of [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate?
The InChIKey is UKYQBLRNPKGRDY-YVMONPNESA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-8(5-6-15-11(13)14)9-3-2-4-10(12)7-9/h2-5,7H,6H2,1H3,(H3,13,14)/b8-5-.
What are the key properties of [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate?
[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate has a molecular weight of 285.21 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate is sourced from PubChem (CID 67025440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).