isothiocyanatomethylbenzene

C8H7NS — CID 2346

IUPACisothiocyanatomethylbenzene
SMILESS=C=NCc1ccccc1
InChIInChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyMDKCFLQDBWCQCV-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.29
Rot. Bonds2

About isothiocyanatomethylbenzene

isothiocyanatomethylbenzene (PubChem CID 2346) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is isothiocyanatomethylbenzene.

Molecular Properties

Compound Nameisothiocyanatomethylbenzene
PubChem CID2346
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Nameisothiocyanatomethylbenzene
SMILESS=C=NCc1ccccc1
InChIInChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyMDKCFLQDBWCQCV-UHFFFAOYSA-N
XLogP2.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.29
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 isothiocyanatomethylbenzene 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

Phenethyl Isothiocyanate
CID 16741
N,N-Dimethylbenzylamine
CID 7681
Thiobenzamide
CID 683563
N-(Phenylmethyl)guanidine
CID 16644
(4-Isothiocyanatobutyl)benzene
CID 124881
Benzyl azide
CID 12152
3-Phenylpropyl isothiocyanate
CID 75815
(1-Isothiocyanatoethyl)benzene
CID 20559
4-chlorobenzyl Isothiocyanate
CID 19408
p-Fluorobenzyl isothiocyanate
CID 75963
Benzyl(methyl)carbamodithioic acid
CID 421812
5-Phenylpentyl isothiocyanate
CID 3025718

Frequently Asked Questions

What is the IUPAC name of isothiocyanatomethylbenzene?
The IUPAC name of isothiocyanatomethylbenzene (CID 2346) is isothiocyanatomethylbenzene.
What is the SMILES notation for isothiocyanatomethylbenzene?
The canonical SMILES for isothiocyanatomethylbenzene is S=C=NCc1ccccc1.
What is the InChIKey of isothiocyanatomethylbenzene?
The InChIKey is MDKCFLQDBWCQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of isothiocyanatomethylbenzene?
isothiocyanatomethylbenzene has a molecular weight of 149.22 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatomethylbenzene is sourced from PubChem (CID 2346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).