(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate

C10H11N3O2S — CID 22572913

IUPAC(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate
SMILESCC(C)c1cc(N)c([N+](=O)[O-])cc1SC#N
InChIInChI=1S/C10H11N3O2S/c1-6(2)7-3-8(12)9(13(14)15)4-10(7)16-5-11/h3-4,6H,12H2,1-2H3
InChIKeyUIWGSVCYWQVBBO-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.87
Rot. Bonds3

About (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate

(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate (PubChem CID 22572913) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate.

Molecular Properties

Compound Name(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate
PubChem CID22572913
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate
SMILESCC(C)c1cc(N)c([N+](=O)[O-])cc1SC#N
InChIInChI=1S/C10H11N3O2S/c1-6(2)7-3-8(12)9(13(14)15)4-10(7)16-5-11/h3-4,6H,12H2,1-2H3
InChIKeyUIWGSVCYWQVBBO-UHFFFAOYSA-N
XLogP2.87
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
4-amino-2-methylsulfanyl-5-nitrobenzonitrile
CID 140869633
(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
3-amino-4-hydroxy-5-propan-2-ylbenzonitrile;4-hydroxy-3-nitro-5-prop-1-en-2-ylbenzonitrile
CID 161010147
(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
CID 1210953
2-ethylsulfanyl-5-nitrobenzene-1,4-diamine
CID 15295156
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
(4-amino-3-nitrophenyl)sulfanylmethyl thiocyanate
CID 71385491

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate?
The IUPAC name of (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate (CID 22572913) is (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate.
What is the SMILES notation for (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate?
The canonical SMILES for (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate is CC(C)c1cc(N)c([N+](=O)[O-])cc1SC#N.
What is the InChIKey of (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate?
The InChIKey is UIWGSVCYWQVBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-6(2)7-3-8(12)9(13(14)15)4-10(7)16-5-11/h3-4,6H,12H2,1-2H3.
What are the key properties of (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate?
(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate has a molecular weight of 237.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate is sourced from PubChem (CID 22572913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).