methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate

C15H15BrN2S — CID 4694773

IUPACmethyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate
SMILESCS/C(N)=N\C(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-19-15(17)18-14(11-5-3-2-4-6-11)12-7-9-13(16)10-8-12/h2-10,14H,1H3,(H2,17,18)
InChIKeyAPJGROIQDQKAGB-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.22
Rot. Bonds3

About methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate

methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate (PubChem CID 4694773) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate
PubChem CID4694773
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Namemethyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate
SMILESCS/C(N)=N\C(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-19-15(17)18-14(11-5-3-2-4-6-11)12-7-9-13(16)10-8-12/h2-10,14H,1H3,(H2,17,18)
InChIKeyAPJGROIQDQKAGB-UHFFFAOYSA-N
XLogP4.22
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
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

Guanidine, (p-bromobenzyl)-
CID 39439
1,1'-(Isothiocyanatomethanediyl)bis(4-bromobenzene)
CID 283154
methyl N-[bis(4-fluorophenyl)methyl]imidothiocarbamate
CID 6341940
2-[(1S)-1-(3-bromophenyl)ethyl]guanidine
CID 94416091
methyl N'-benzhydrylcarbamimidothioate
CID 409848
methyl-N-(diphenylmethyl)-carbamimidothioate hydroiodide
CID 20298138
6-(4-Bromophenyl)-4-phenyl-6h-1,3-thiazine-2-amine
CID 169488899
2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine
CID 130827038
4-(5-bromo-2-fluorophenyl)-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 145015723
methyl N-[(2-fluorophenyl)(4-fluorophenyl)methyl]imidothiocarbamate
CID 171986791
(8E)-8-(4-bromobenzylidene)-4-(4-bromophenyl)-2-(methylsulfanyl)-3,4,5,6,7,8-hexahydroquinazoline
CID 6149540
4-(3-Bromophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 9816553

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate?
The IUPAC name of methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate (CID 4694773) is methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate?
The canonical SMILES for methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate is CS/C(N)=N\C(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate?
The InChIKey is APJGROIQDQKAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-19-15(17)18-14(11-5-3-2-4-6-11)12-7-9-13(16)10-8-12/h2-10,14H,1H3,(H2,17,18).
What are the key properties of methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate?
methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate has a molecular weight of 335.27 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate is sourced from PubChem (CID 4694773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).