(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate

C14H16N4S — CID 165389394

IUPAC(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate
SMILESCC(C)(C)c1nn(-c2ccccc2)c(N)c1SC#N
InChIInChI=1S/C14H16N4S/c1-14(2,3)12-11(19-9-15)13(16)18(17-12)10-7-5-4-6-8-10/h4-8H,16H2,1-3H3
InChIKeySSBTWNVAVYWEPC-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.33
Rot. Bonds2

About (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate

(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate (PubChem CID 165389394) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate.

Molecular Properties

Compound Name(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate
PubChem CID165389394
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate
SMILESCC(C)(C)c1nn(-c2ccccc2)c(N)c1SC#N
InChIInChI=1S/C14H16N4S/c1-14(2,3)12-11(19-9-15)13(16)18(17-12)10-7-5-4-6-8-10/h4-8H,16H2,1-3H3
InChIKeySSBTWNVAVYWEPC-UHFFFAOYSA-N
XLogP3.33
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate 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

(5-amino-3-cyclopropyl-1-phenylpyrazol-4-yl) thiocyanate
CID 115345256
5-amino-4-(1,1,2,2,2-pentafluoroethylsulfanyl)-1-phenylpyrazole-3-carbonitrile
CID 139697499
3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
2-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methylpropan-1-ol
CID 71015486
5-amino-1-phenyl-3-(sulfanylmethyl)pyrazole-4-carbonitrile
CID 138811067
4-tert-butyl-2-phenylphthalazin-1-one
CID 134094588
3-methylsulfanyl-4-methylsulfonyl-1-phenylpyrazol-5-amine
CID 134094762
4,5-diamino-1-butylpyrazole-3-carbonitrile;4,5-diamino-1-phenylpyrazole-3-carbonitrile
CID 157237924
2-(3-amino-2-phenylpyrazolo[4,3-b]pyridin-5-yl)propan-2-ol
CID 129038058
(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 132966216
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57364445
5-amino-3-[(Z)-1-cyano-4-methoxyhex-3-enyl]-1-phenylpyrazole-4-carbonitrile
CID 142934200

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate?
The IUPAC name of (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate (CID 165389394) is (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate.
What is the SMILES notation for (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate?
The canonical SMILES for (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate is CC(C)(C)c1nn(-c2ccccc2)c(N)c1SC#N.
What is the InChIKey of (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate?
The InChIKey is SSBTWNVAVYWEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-14(2,3)12-11(19-9-15)13(16)18(17-12)10-7-5-4-6-8-10/h4-8H,16H2,1-3H3.
What are the key properties of (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate?
(5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate has a molecular weight of 272.38 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-tert-butyl-1-phenylpyrazol-4-yl) thiocyanate is sourced from PubChem (CID 165389394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).