1-bromo-3-(isothiocyanatomethyl)benzene

C8H6BrNS — CID 10656929

IUPAC1-bromo-3-(isothiocyanatomethyl)benzene
SMILESS=C=NCc1cccc(Br)c1
InChIInChI=1S/C8H6BrNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKeyGQMVUQXETLLUBC-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.05
Rot. Bonds2

About 1-bromo-3-(isothiocyanatomethyl)benzene

1-bromo-3-(isothiocyanatomethyl)benzene (PubChem CID 10656929) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 1-bromo-3-(isothiocyanatomethyl)benzene.

Molecular Properties

Compound Name1-bromo-3-(isothiocyanatomethyl)benzene
PubChem CID10656929
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name1-bromo-3-(isothiocyanatomethyl)benzene
SMILESS=C=NCc1cccc(Br)c1
InChIInChI=1S/C8H6BrNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKeyGQMVUQXETLLUBC-UHFFFAOYSA-N
XLogP3.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-bromo-3-(isothiocyanatomethyl)benzene with MolForge

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

Launch Full Analysis

Related Compounds

Benzyl Isothiocyanate
CID 2346
Benzenemethanamine, 3-bromo-
CID 457587
3-Bromobenzylamine hydrochloride
CID 2724980
Benzenecarbothioamide, 3-bromo-
CID 2757186
4-Bromobenzylisothiocyanate
CID 97620
4-Bromobenzylisocyanide
CID 2756842
Ammonium, (m-bromobenzyl)trimethyl-, bromide
CID 51300
(76Br)-3-Bromobenzylguanidine
CID 56044
4-Bromobenzyl isocyanate
CID 4374617
2-[(3-Bromophenyl)methyl]-1-(diaminomethylidene)guanidine;dihydrochloride
CID 137633284
1-Bromo-2-(isocyanomethyl)benzene
CID 4546115
1-Bromo-3-(isocyanatomethyl)benzene
CID 28299304

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(isothiocyanatomethyl)benzene?
The IUPAC name of 1-bromo-3-(isothiocyanatomethyl)benzene (CID 10656929) is 1-bromo-3-(isothiocyanatomethyl)benzene.
What is the SMILES notation for 1-bromo-3-(isothiocyanatomethyl)benzene?
The canonical SMILES for 1-bromo-3-(isothiocyanatomethyl)benzene is S=C=NCc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-(isothiocyanatomethyl)benzene?
The InChIKey is GQMVUQXETLLUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2.
What are the key properties of 1-bromo-3-(isothiocyanatomethyl)benzene?
1-bromo-3-(isothiocyanatomethyl)benzene has a molecular weight of 228.11 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(isothiocyanatomethyl)benzene is sourced from PubChem (CID 10656929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).