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'}

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

[1-methyl-3-(propan-2-yl)-1H-pyrazol-4-yl]methanamine
CID 39869194
2-(1,4-dimethyl-1H-pyrazol-3-yl)ethan-1-amine
CID 82594064
3-(3-Fluoropropyl)-1,2-dimethyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109838066
3-Ethyl-2-(3-fluoropropyl)-1-methyl-1-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]guanidine
CID 109839234
1,3-Diethyl-4-methylpyrazole
CID 21912830
(5-Ethyl-1-methylpyrazol-4-yl)methanamine
CID 23005629
3-(1,4-dimethyl-1H-pyrazol-3-yl)propan-1-amine
CID 57419856
1,4-Dimethyl-3-propylpyrazole
CID 57994006
3-Ethyl-1,4-dimethylpyrazole
CID 59439449
(1-Methyl-5-propan-2-ylpyrazol-4-yl)methanamine
CID 66441894
1,4-Dimethyl-3-propan-2-ylpyrazole
CID 68270824
3-(2-Ethylsulfanylethyl)-1,4-dimethylpyrazole
CID 90338995

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).