methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate

C10H15N5S — CID 112669714

IUPACmethyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate
SMILESCCc1nn(C)cc1C/N=C(/NC#N)SC
InChIInChI=1S/C10H15N5S/c1-4-9-8(6-15(2)14-9)5-12-10(16-3)13-7-11/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeySQUSEBPOYMSGLZ-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.27
Rot. Bonds3

About methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate

methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate (PubChem CID 112669714) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate
PubChem CID112669714
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Namemethyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate
SMILESCCc1nn(C)cc1C/N=C(/NC#N)SC
InChIInChI=1S/C10H15N5S/c1-4-9-8(6-15(2)14-9)5-12-10(16-3)13-7-11/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeySQUSEBPOYMSGLZ-UHFFFAOYSA-N
XLogP1.27
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpropanimidamide
CID 112672029
methyl N'-[(2-chlorophenyl)methyl]-N-cyanocarbamimidothioate
CID 18770699
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110050593
N-(2-cyanoethyl)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]acetamide
CID 112668879
2-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]phenyl]acetonitrile
CID 75499917
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,1-dimethylurea
CID 115887051
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]formamide
CID 112672097
N-[2-(3-ethyl-1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 112671374
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpentan-3-amine
CID 115885710
2-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 110052013
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 112668893
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 112549346

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate (CID 112669714) is methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate is CCc1nn(C)cc1C/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate?
The InChIKey is SQUSEBPOYMSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-4-9-8(6-15(2)14-9)5-12-10(16-3)13-7-11/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate?
methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate has a molecular weight of 237.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[(3-ethyl-1-methylpyrazol-4-yl)methyl]carbamimidothioate is sourced from PubChem (CID 112669714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).