methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide

C8H10IN3O2S — CID 22100069

IUPACmethyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C8H9N3O2S.HI/c1-14-8(9)10-6-2-4-7(5-3-6)11(12)13;/h2-5H,1H3,(H2,9,10);1H
InChIKeyKYHZQBSHAAVDNW-UHFFFAOYSA-N
MW339.16 g/mol
LogP2.52
Rot. Bonds2

About methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide

methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide (PubChem CID 22100069) has the molecular formula C8H10IN3O2S and a molecular weight of 339.16 g/mol. Its IUPAC name is methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
PubChem CID22100069
Molecular FormulaC8H10IN3O2S
Molecular Weight339.16 g/mol
Exact Mass338.95
IUPAC Namemethyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1ccc([N+](=O)[O-])cc1.I
InChIInChI=1S/C8H9N3O2S.HI/c1-14-8(9)10-6-2-4-7(5-3-6)11(12)13;/h2-5H,1H3,(H2,9,10);1H
InChIKeyKYHZQBSHAAVDNW-UHFFFAOYSA-N
XLogP2.52
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[(Z)-(4-nitrophenyl)methylideneamino]carbamimidothioate
CID 6511843
1-(diaminomethylideneamino)-2-(4-nitrophenyl)guanidine
CID 69016333
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
methyl-(4-nitrophenyl)diazene
CID 20760343
N,N-dimethyl-N'-(4-nitrophenyl)propanimidamide
CID 525834
1-nitro-4-nitrosobenzene
CID 643547
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
CID 166063764
1,4-dinitrobenzene;nitrous acid
CID 174371180
mercury(2+);nitrobenzene;(4-nitrophenyl)iminomethanedithiolate
CID 10437179
CID 162567858
CID 162567858

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide (CID 22100069) is methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide is CS/C(N)=N\c1ccc([N+](=O)[O-])cc1.I.
What is the InChIKey of methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide?
The InChIKey is KYHZQBSHAAVDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S.HI/c1-14-8(9)10-6-2-4-7(5-3-6)11(12)13;/h2-5H,1H3,(H2,9,10);1H.
What are the key properties of methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide?
methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide has a molecular weight of 339.16 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-nitrophenyl)carbamimidothioate;hydroiodide is sourced from PubChem (CID 22100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).