methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate

C10H9IN4O2S — CID 169361866

IUPACmethyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1c(C)cc([N+](=O)[O-])cc1I)NC#N
InChIInChI=1S/C10H9IN4O2S/c1-6-3-7(15(16)17)4-8(11)9(6)14-10(18-2)13-5-12/h3-4H,1-2H3,(H,13,14)
InChIKeyNKGPGHKWHWQNRV-UHFFFAOYSA-N
MW376.18 g/mol
LogP2.93
Rot. Bonds2

About methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate

methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate (PubChem CID 169361866) has the molecular formula C10H9IN4O2S and a molecular weight of 376.18 g/mol. Its IUPAC name is methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
PubChem CID169361866
Molecular FormulaC10H9IN4O2S
Molecular Weight376.18 g/mol
Exact Mass375.95
IUPAC Namemethyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
SMILESCS/C(=N\c1c(C)cc([N+](=O)[O-])cc1I)NC#N
InChIInChI=1S/C10H9IN4O2S/c1-6-3-7(15(16)17)4-8(11)9(6)14-10(18-2)13-5-12/h3-4H,1-2H3,(H,13,14)
InChIKeyNKGPGHKWHWQNRV-UHFFFAOYSA-N
XLogP2.93
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
1-iodo-2-isocyanato-3-methyl-5-nitrobenzene
CID 169353319
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-nitrobenzoate
CID 169362042
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466
methyl N-cyano-N'-[2-(2-hydroxyethylamino)-5-nitrophenyl]carbamimidothioate
CID 169360409
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
5-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoic acid
CID 169364522

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate (CID 169361866) is methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate is CS/C(=N\c1c(C)cc([N+](=O)[O-])cc1I)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate?
The InChIKey is NKGPGHKWHWQNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN4O2S/c1-6-3-7(15(16)17)4-8(11)9(6)14-10(18-2)13-5-12/h3-4H,1-2H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate?
methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate has a molecular weight of 376.18 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate is sourced from PubChem (CID 169361866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).