ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate

C14H19N7O4S2 — CID 10454413

IUPACethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)NNc1nc(/N=C(\NC#N)SC)nc(SC)c1C(=O)OCC
InChIInChI=1S/C14H19N7O4S2/c1-5-24-11(22)8-9(20-21-14(23)25-6-2)17-12(18-10(8)26-3)19-13(27-4)16-7-15/h5-6H2,1-4H3,(H,21,23)(H2,16,17,18,19,20)
InChIKeyONPXTKSLLOQRCN-UHFFFAOYSA-N
MW413.49 g/mol
LogP1.87
Rot. Bonds7

About ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate

ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 10454413) has the molecular formula C14H19N7O4S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
PubChem CID10454413
Molecular FormulaC14H19N7O4S2
Molecular Weight413.49 g/mol
Exact Mass413.09
IUPAC Nameethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)NNc1nc(/N=C(\NC#N)SC)nc(SC)c1C(=O)OCC
InChIInChI=1S/C14H19N7O4S2/c1-5-24-11(22)8-9(20-21-14(23)25-6-2)17-12(18-10(8)26-3)19-13(27-4)16-7-15/h5-6H2,1-4H3,(H,21,23)(H2,16,17,18,19,20)
InChIKeyONPXTKSLLOQRCN-UHFFFAOYSA-N
XLogP1.87
TPSA150.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate (CID 10454413) is ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)NNc1nc(/N=C(\NC#N)SC)nc(SC)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is ONPXTKSLLOQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O4S2/c1-5-24-11(22)8-9(20-21-14(23)25-6-2)17-12(18-10(8)26-3)19-13(27-4)16-7-15/h5-6H2,1-4H3,(H,21,23)(H2,16,17,18,19,20).
What are the key properties of ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate?
ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 413.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(2-ethoxycarbonylhydrazinyl)-6-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 10454413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).