(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate

C12H17BrN2S — CID 8775212

IUPAC(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
SMILESCC(C)C/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2S/c1-9(2)7-15-12(14)16-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyPDTZKJXXNGPSNB-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.65
Rot. Bonds4

About (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate

(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate (PubChem CID 8775212) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
PubChem CID8775212
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
SMILESCC(C)C/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2S/c1-9(2)7-15-12(14)16-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,15)
InChIKeyPDTZKJXXNGPSNB-UHFFFAOYSA-N
XLogP3.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.65
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

(2-chlorophenyl)methyl N'-(2-methylpropyl)carbamimidothioate
CID 8775217
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776114
1-[1-(4-bromophenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 55064342
(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
[4-(hydroxymethyl)phenyl]methyl N'-butan-2-ylcarbamimidothioate;hydrochloride
CID 110004679
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
(4-chlorophenyl)methyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 9357770
(4-cyanophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775012
[4-(hydroxymethyl)phenyl]methyl N'-(1-methoxypropan-2-yl)carbamimidothioate;hydrochloride
CID 110004677
2-[(4-bromophenyl)methyl]-1-carbamimidoyl-1-propan-2-ylguanidine
CID 24839256
(4-methylsulfanylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775875
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
The IUPAC name of (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate (CID 8775212) is (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
The canonical SMILES for (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate is CC(C)C/N=C(\N)SCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
The InChIKey is PDTZKJXXNGPSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9(2)7-15-12(14)16-8-10-3-5-11(13)6-4-10/h3-6,9H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate?
(4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate has a molecular weight of 301.25 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N'-(2-methylpropyl)carbamimidothioate is sourced from PubChem (CID 8775212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).