methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate

C10H10N4O3S — CID 169360349

IUPACmethyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
SMILESCOc1ccc([N+](=O)[O-])c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C10H10N4O3S/c1-17-7-3-4-9(14(15)16)8(5-7)13-10(18-2)12-6-11/h3-5H,1-2H3,(H,12,13)
InChIKeyICZPSGJFZYHUAU-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.02
Rot. Bonds3

About methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate

methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate (PubChem CID 169360349) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
PubChem CID169360349
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Namemethyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
SMILESCOc1ccc([N+](=O)[O-])c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C10H10N4O3S/c1-17-7-3-4-9(14(15)16)8(5-7)13-10(18-2)12-6-11/h3-5H,1-2H3,(H,12,13)
InChIKeyICZPSGJFZYHUAU-UHFFFAOYSA-N
XLogP2.02
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl N-cyano-N'-(2-methoxy-5-nitrophenyl)carbamimidothioate
CID 169364619
methyl N-cyano-N'-(5-morpholin-4-yl-2-nitrophenyl)carbamimidothioate
CID 169362532
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
methyl N-cyano-N'-[3-[(3-nitro-2-pyridinyl)oxy]phenyl]carbamimidothioate
CID 169363837
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate (CID 169360349) is methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate is COc1ccc([N+](=O)[O-])c(/N=C(/NC#N)SC)c1.
What is the InChIKey of methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate?
The InChIKey is ICZPSGJFZYHUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-17-7-3-4-9(14(15)16)8(5-7)13-10(18-2)12-6-11/h3-5H,1-2H3,(H,12,13).
What are the key properties of methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate?
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate has a molecular weight of 266.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate is sourced from PubChem (CID 169360349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).