(4-amino-3,5-dimethylphenyl) thiocyanate

C9H10N2S — CID 2302323

IUPAC(4-amino-3,5-dimethylphenyl) thiocyanate
SMILESCc1cc(SC#N)cc(C)c1N
InChIInChI=1S/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
InChIKeyWFKTVTOQIRALCU-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.46
Rot. Bonds1

About (4-amino-3,5-dimethylphenyl) thiocyanate

(4-amino-3,5-dimethylphenyl) thiocyanate (PubChem CID 2302323) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is (4-amino-3,5-dimethylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-3,5-dimethylphenyl) thiocyanate
PubChem CID2302323
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name(4-amino-3,5-dimethylphenyl) thiocyanate
SMILESCc1cc(SC#N)cc(C)c1N
InChIInChI=1S/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3
InChIKeyWFKTVTOQIRALCU-UHFFFAOYSA-N
XLogP2.46
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[(4-Amino-3-ethyl-5-methylphenyl)sulfanyl]formonitrile
CID 2330514
[(4-Amino-3-ethylphenyl)sulfanyl]formonitrile
CID 2410351
4-(M-Tolylthio)aniline
CID 459375
2-Methyl-4-(phenylthio)benzenamine
CID 10536649
[(4-Amino-3,5-diethylphenyl)sulfanyl]formonitrile
CID 2487666
4-(Cyclohexylsulfanyl)-2-methylaniline
CID 47002735
4-Amino-3-methylphenyl thiocyanate
CID 4644030
2-Amino-5-(methylthio)benzotrifluoride
CID 13070055
2-Methyl-4-(methylsulfanyl)aniline
CID 14361990
2,6-Dimethyl-4-phenylsulfanylaniline
CID 17756340
4-(Tert-butylsulfanyl)-2-methylaniline
CID 43436459
2-Methylthiomethyl-6-methylaniline
CID 12357491

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dimethylphenyl) thiocyanate?
The IUPAC name of (4-amino-3,5-dimethylphenyl) thiocyanate (CID 2302323) is (4-amino-3,5-dimethylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-3,5-dimethylphenyl) thiocyanate?
The canonical SMILES for (4-amino-3,5-dimethylphenyl) thiocyanate is Cc1cc(SC#N)cc(C)c1N.
What is the InChIKey of (4-amino-3,5-dimethylphenyl) thiocyanate?
The InChIKey is WFKTVTOQIRALCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-6-3-8(12-5-10)4-7(2)9(6)11/h3-4H,11H2,1-2H3.
What are the key properties of (4-amino-3,5-dimethylphenyl) thiocyanate?
(4-amino-3,5-dimethylphenyl) thiocyanate has a molecular weight of 178.26 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dimethylphenyl) thiocyanate is sourced from PubChem (CID 2302323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).