1-(isothiocyanatomethyl)-4-methylbenzene

C9H9NS — CID 19409

IUPAC1-(isothiocyanatomethyl)-4-methylbenzene
SMILESCc1ccc(CN=C=S)cc1
InChIInChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKeyOAXIUBJXQISJEV-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.60
Rot. Bonds2

About 1-(isothiocyanatomethyl)-4-methylbenzene

1-(isothiocyanatomethyl)-4-methylbenzene (PubChem CID 19409) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 1-(isothiocyanatomethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(isothiocyanatomethyl)-4-methylbenzene
PubChem CID19409
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name1-(isothiocyanatomethyl)-4-methylbenzene
SMILESCc1ccc(CN=C=S)cc1
InChIInChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
InChIKeyOAXIUBJXQISJEV-UHFFFAOYSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.60
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'}

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Related Compounds

Phenethyl Isothiocyanate
CID 16741
Benzyl Isothiocyanate
CID 2346
N,N-Dimethylbenzylamine
CID 7681
1,4-Benzenedimethanamine
CID 68315
(4-Isothiocyanatobutyl)benzene
CID 124881
4-Methylbenzylamine
CID 66035
3-Phenylpropyl isothiocyanate
CID 75815
(1-Isothiocyanatoethyl)benzene
CID 20559
4-Ethylbenzenecarbothioamide
CID 2525970
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 1-(isothiocyanatomethyl)-4-methylbenzene?
The IUPAC name of 1-(isothiocyanatomethyl)-4-methylbenzene (CID 19409) is 1-(isothiocyanatomethyl)-4-methylbenzene.
What is the SMILES notation for 1-(isothiocyanatomethyl)-4-methylbenzene?
The canonical SMILES for 1-(isothiocyanatomethyl)-4-methylbenzene is Cc1ccc(CN=C=S)cc1.
What is the InChIKey of 1-(isothiocyanatomethyl)-4-methylbenzene?
The InChIKey is OAXIUBJXQISJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3.
What are the key properties of 1-(isothiocyanatomethyl)-4-methylbenzene?
1-(isothiocyanatomethyl)-4-methylbenzene has a molecular weight of 163.24 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethyl)-4-methylbenzene is sourced from PubChem (CID 19409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).