(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate

C12H14BrN3S — CID 4585844

IUPAC(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\NC#N)SCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3S/c1-9(2)16-12(15-8-14)17-7-10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyGGOSFVJZLMOKOI-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.52
Rot. Bonds3

About (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate

(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate (PubChem CID 4585844) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
PubChem CID4585844
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\NC#N)SCc1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3S/c1-9(2)16-12(15-8-14)17-7-10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,16)
InChIKeyGGOSFVJZLMOKOI-UHFFFAOYSA-N
XLogP3.52
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
benzyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 3700772
2-{[(4-bromophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 1711664
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806760
6-[(3-bromophenyl)methylsulfanyl]-3-methyl-2,4-dihydro-1H-1,3,5-triazine
CID 32231390
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine bromide
CID 45108488
6-[(4-bromophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine;hydrobromide
CID 2806759
2-[(3-bromophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 16351444
2-[(2-bromophenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
CID 17417822
4-[(4-Bromophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 54492878
2-(4-bromophenyl)propan-2-yl N-ethenyl-N'-methylcarbamimidothioate;ethane
CID 143147119

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate (CID 4585844) is (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate is CC(C)/N=C(\NC#N)SCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The InChIKey is GGOSFVJZLMOKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-9(2)16-12(15-8-14)17-7-10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3,(H,15,16).
What are the key properties of (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate?
(4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate has a molecular weight of 312.24 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 4585844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).