methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate

C11H13N5O3S — CID 169360409

IUPACmethyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
SMILESCS/C(=N\c1cc([N+](=O)[O-])ccc1NCCO)NC#N
InChIInChI=1S/C11H13N5O3S/c1-20-11(14-7-12)15-10-6-8(16(18)19)2-3-9(10)13-4-5-17/h2-3,6,13,17H,4-5H2,1H3,(H,14,15)
InChIKeyAEMJKYADGLKZCF-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.42
Rot. Bonds5

About methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate

methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate (PubChem CID 169360409) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
PubChem CID169360409
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Namemethyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
SMILESCS/C(=N\c1cc([N+](=O)[O-])ccc1NCCO)NC#N
InChIInChI=1S/C11H13N5O3S/c1-20-11(14-7-12)15-10-6-8(16(18)19)2-3-9(10)13-4-5-17/h2-3,6,13,17H,4-5H2,1H3,(H,14,15)
InChIKeyAEMJKYADGLKZCF-UHFFFAOYSA-N
XLogP1.42
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.42
H-Bond Donors ≤ 53
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 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N-cyano-N'-(5-methoxy-2-nitrophenyl)carbamimidothioate
CID 169360349
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
methyl N'-(5-chloro-2-hydroxy-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364576
methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate (CID 169360409) is methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate is CS/C(=N\c1cc([N+](=O)[O-])ccc1NCCO)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate?
The InChIKey is AEMJKYADGLKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c1-20-11(14-7-12)15-10-6-8(16(18)19)2-3-9(10)13-4-5-17/h2-3,6,13,17H,4-5H2,1H3,(H,14,15).
What are the key properties of methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate?
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate has a molecular weight of 295.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate is sourced from PubChem (CID 169360409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).