methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate

C15H15N7OS — CID 118097520

IUPACmethyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate
SMILES[H]/N=C(C(N)=O)/C(/N=C(/N)SC)=N/c1cccc(-c2ncccn2)c1
InChIInChI=1S/C15H15N7OS/c1-24-15(18)22-14(11(16)12(17)23)21-10-5-2-4-9(8-10)13-19-6-3-7-20-13/h2-8,16H,1H3,(H2,17,23)(H2,18,21,22)/b16-11+
InChIKeyDQUANAIPXHXIPJ-LFIBNONCSA-N
MW341.40 g/mol
LogP1.36
Rot. Bonds4

About methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate

methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate (PubChem CID 118097520) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate
PubChem CID118097520
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Namemethyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate
SMILES[H]/N=C(C(N)=O)/C(/N=C(/N)SC)=N/c1cccc(-c2ncccn2)c1
InChIInChI=1S/C15H15N7OS/c1-24-15(18)22-14(11(16)12(17)23)21-10-5-2-4-9(8-10)13-19-6-3-7-20-13/h2-8,16H,1H3,(H2,17,23)(H2,18,21,22)/b16-11+
InChIKeyDQUANAIPXHXIPJ-LFIBNONCSA-N
XLogP1.36
TPSA143.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate?
The IUPAC name of methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate (CID 118097520) is methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate?
The canonical SMILES for methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate is [H]/N=C(C(N)=O)/C(/N=C(/N)SC)=N/c1cccc(-c2ncccn2)c1.
What is the InChIKey of methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate?
The InChIKey is DQUANAIPXHXIPJ-LFIBNONCSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-24-15(18)22-14(11(16)12(17)23)21-10-5-2-4-9(8-10)13-19-6-3-7-20-13/h2-8,16H,1H3,(H2,17,23)(H2,18,21,22)/b16-11+.
What are the key properties of methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate?
methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate has a molecular weight of 341.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[C-(2-amino-2-oxoethanimidoyl)-N-(3-pyrimidin-2-ylphenyl)carbonimidoyl]carbamimidothioate is sourced from PubChem (CID 118097520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).