ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate

C15H15N5O2S — CID 169362939

IUPACethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2cccn2)cc1/N=C(/NC#N)SC
InChIInChI=1S/C15H15N5O2S/c1-3-22-14(21)12-6-5-11(20-8-4-7-18-20)9-13(12)19-15(23-2)17-10-16/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyVCGXNVWOSWENFR-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate

ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate (PubChem CID 169362939) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
PubChem CID169362939
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate
SMILESCCOC(=O)c1ccc(-n2cccn2)cc1/N=C(/NC#N)SC
InChIInChI=1S/C15H15N5O2S/c1-3-22-14(21)12-6-5-11(20-8-4-7-18-20)9-13(12)19-15(23-2)17-10-16/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyVCGXNVWOSWENFR-UHFFFAOYSA-N
XLogP2.47
TPSA92.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
ethyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-pyrazol-1-ylbenzoate
CID 172978476
ethyl 2-[(2-aminoacetyl)amino]-4-pyrazol-1-ylbenzoate
CID 67747442
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309
ethyl 2-amino-3-methyl-5-pyrazol-1-ylbenzoate
CID 103415274
ethyl 4-(2-hydroxy-4-pyrazol-1-ylphenyl)-2,4-dioxobutanoate
CID 126484801
methyl N-cyano-N'-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamimidothioate
CID 169362968
methyl N-cyano-N'-(4-imidazol-1-yl-2-methylphenyl)carbamimidothioate
CID 169362031
N-aminohydroxylamine;ethyl 4-pyrazol-1-ylbenzoate;4-pyrazol-1-ylbenzohydrazide
CID 157086437
methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
ethyl N-(3-pyrazol-1-ylphenyl)carbamate
CID 61061847
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-dimethoxybenzoic acid
CID 169364501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate?
The IUPAC name of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate (CID 169362939) is ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate is CCOC(=O)c1ccc(-n2cccn2)cc1/N=C(/NC#N)SC.
What is the InChIKey of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate?
The InChIKey is VCGXNVWOSWENFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-3-22-14(21)12-6-5-11(20-8-4-7-18-20)9-13(12)19-15(23-2)17-10-16/h4-9H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate?
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate has a molecular weight of 329.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 169362939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).