(5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate

C6H8N4S — CID 597716

IUPAC(5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate
SMILESCc1nn(C)c(N)c1SC#N
InChIInChI=1S/C6H8N4S/c1-4-5(11-3-7)6(8)10(2)9-4/h8H2,1-2H3
InChIKeyMYPHWOCJFGURMZ-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.88
Rot. Bonds1

About (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate

(5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate (PubChem CID 597716) has the molecular formula C6H8N4S and a molecular weight of 168.22 g/mol. Its IUPAC name is (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate.

Molecular Properties

Compound Name(5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate
PubChem CID597716
Molecular FormulaC6H8N4S
Molecular Weight168.22 g/mol
Exact Mass168.05
IUPAC Name(5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate
SMILESCc1nn(C)c(N)c1SC#N
InChIInChI=1S/C6H8N4S/c1-4-5(11-3-7)6(8)10(2)9-4/h8H2,1-2H3
InChIKeyMYPHWOCJFGURMZ-UHFFFAOYSA-N
XLogP0.88
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,7-Dimethylpyrazolo[5,4-e][1,2,4]dithiazine-3-carbonitrile
CID 86346535
5-Amino-1-pentyl-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 69814286
2-Methyl-4-methylsulfanyl-5-(trifluoromethyl)pyrazol-3-amine
CID 90333593
5-Amino-1,3-dimethylpyrazole-4-carbothioamide
CID 13496613
6,8-Dimethylpyrazolo[5,4-f][1,2,3,5]trithiazepine-4-carbonitrile
CID 86346593
10,12-Dimethyl-2,5,6-trithia-4,8,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraene
CID 101908404
5-amino-1,3-dimethyl-1H-pyrazole-4-sulfonyl fluoride
CID 138039624
3-Hydrazinyl-1,5-dimethylpyrazole-4-thiol
CID 21997413
3-Amino-1,5-dimethylpyrazole-4-thiol
CID 21997417
2-[1,3-Dimethyl-4-[methylidene(propan-2-yl)-lambda4-sulfanyl]pyrazol-5-yl]iminopropanamide
CID 123753998
CID 154556068
CID 154556068
2-(5-Amino-1,3-dimethylpyrazol-4-yl)sulfanylacetic acid
CID 155412629

Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate?
The IUPAC name of (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate (CID 597716) is (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate.
What is the SMILES notation for (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate?
The canonical SMILES for (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate is Cc1nn(C)c(N)c1SC#N.
What is the InChIKey of (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate?
The InChIKey is MYPHWOCJFGURMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4S/c1-4-5(11-3-7)6(8)10(2)9-4/h8H2,1-2H3.
What are the key properties of (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate?
(5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate has a molecular weight of 168.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3-dimethylpyrazol-4-yl) thiocyanate is sourced from PubChem (CID 597716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).