methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate

C13H15N5O3S — CID 169362532

IUPACmethyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(N2CCOCC2)ccc1[N+](=O)[O-])NC#N
InChIInChI=1S/C13H15N5O3S/c1-22-13(15-9-14)16-11-8-10(2-3-12(11)18(19)20)17-4-6-21-7-5-17/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyIKODZCXFJQRUFM-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.85
Rot. Bonds3

About methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate

methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate (PubChem CID 169362532) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
PubChem CID169362532
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Namemethyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(N2CCOCC2)ccc1[N+](=O)[O-])NC#N
InChIInChI=1S/C13H15N5O3S/c1-22-13(15-9-14)16-11-8-10(2-3-12(11)18(19)20)17-4-6-21-7-5-17/h2-3,8H,4-7H2,1H3,(H,15,16)
InChIKeyIKODZCXFJQRUFM-UHFFFAOYSA-N
XLogP1.85
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.85
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-cyano-N'-(2-methyl-4-morpholin-4-ylphenyl)carbamimidothioate
CID 169360878
methyl N-cyano-N'-(2-methylsulfonyl-5-morpholin-4-ylphenyl)carbamimidothioate
CID 169362530
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
2-chloro-N'-(5-morpholin-4-yl-2-nitrophenyl)ethanimidamide
CID 169367449
methyl N-cyano-N'-[5-(4-methylpiperazin-1-yl)-2-propan-2-ylsulfonylphenyl]carbamimidothioate
CID 169362567
2-(5-morpholin-4-yl-2-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168608510
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate (CID 169362532) is methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate is CS/C(=N\c1cc(N2CCOCC2)ccc1[N+](=O)[O-])NC#N.
What is the InChIKey of methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate?
The InChIKey is IKODZCXFJQRUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-22-13(15-9-14)16-11-8-10(2-3-12(11)18(19)20)17-4-6-21-7-5-17/h2-3,8H,4-7H2,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate?
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate has a molecular weight of 321.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate is sourced from PubChem (CID 169362532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).