(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

C12H17BrN2S — CID 8775018

IUPAC(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2S/c1-3-9(2)15-12(14)16-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15)/t9-/m0/s1
InChIKeyWLCCOWUQPJYCEY-VIFPVBQESA-N
MW301.25 g/mol
LogP3.80
Rot. Bonds4

About (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (PubChem CID 8775018) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
PubChem CID8775018
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrN2S/c1-3-9(2)15-12(14)16-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15)/t9-/m0/s1
InChIKeyWLCCOWUQPJYCEY-VIFPVBQESA-N
XLogP3.80
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 ≤ 53.80
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'}

Analyze (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The IUPAC name of (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (CID 8775018) is (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The canonical SMILES for (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate is CC[C@H](C)/N=C(\N)SCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The InChIKey is WLCCOWUQPJYCEY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-3-9(2)15-12(14)16-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15)/t9-/m0/s1.
What are the key properties of (4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
(4-bromophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate has a molecular weight of 301.25 g/mol, XLogP of 3.80, 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'-[(2S)-butan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).