(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate

C12H17BrN2OS — CID 8775867

IUPAC(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@H](C)/N=C(\N)SCc1ccccc1Br
InChIInChI=1S/C12H17BrN2OS/c1-9(7-16-2)15-12(14)17-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15)/t9-/m0/s1
InChIKeyLUZKJDFNKAIDDP-VIFPVBQESA-N
MW317.25 g/mol
LogP3.03
Rot. Bonds5

About (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate

(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate (PubChem CID 8775867) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
PubChem CID8775867
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
SMILESCOC[C@H](C)/N=C(\N)SCc1ccccc1Br
InChIInChI=1S/C12H17BrN2OS/c1-9(7-16-2)15-12(14)17-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15)/t9-/m0/s1
InChIKeyLUZKJDFNKAIDDP-VIFPVBQESA-N
XLogP3.03
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.03
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'}

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Related Compounds

(2-bromophenyl)methyl N'-aminocarbamimidothioate
CID 77060781
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
(2-bromophenyl)methyl N'-(2-methoxyphenyl)carbamimidothioate
CID 8776508
2-(2-chlorophenoxy)ethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775840
methyl 3-[[N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]sulfanylmethyl]benzoate
CID 8775881
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
(2-bromophenyl)methyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775307
2-(4-chlorophenyl)sulfanylethyl N'-[(2R)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775864
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
2-(1-methoxypropan-2-yl)-1-phenylguanidine
CID 62364056
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775634

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The IUPAC name of (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate (CID 8775867) is (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate.
What is the SMILES notation for (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The canonical SMILES for (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate is COC[C@H](C)/N=C(\N)SCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
The InChIKey is LUZKJDFNKAIDDP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-9(7-16-2)15-12(14)17-8-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3,(H2,14,15)/t9-/m0/s1.
What are the key properties of (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate?
(2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate has a molecular weight of 317.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).