methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide

C14H19IN6O3S2 — CID 173370982

IUPACmethyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCNc1ccc(C2=NNC(=O)SC2C)cc1[N+](=O)[O-].I
InChIInChI=1S/C14H18N6O3S2.HI/c1-8-12(18-19-14(21)25-8)9-3-4-10(11(7-9)20(22)23)16-5-6-17-13(15)24-2;/h3-4,7-8,16H,5-6H2,1-2H3,(H2,15,17)(H,19,21);1H
InChIKeyBFMOUIYOEQXXHA-UHFFFAOYSA-N
MW510.38 g/mol
LogP2.85
Rot. Bonds6

About methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide

methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide (PubChem CID 173370982) has the molecular formula C14H19IN6O3S2 and a molecular weight of 510.38 g/mol. Its IUPAC name is methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide
PubChem CID173370982
Molecular FormulaC14H19IN6O3S2
Molecular Weight510.38 g/mol
Exact Mass510.00
IUPAC Namemethyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCNc1ccc(C2=NNC(=O)SC2C)cc1[N+](=O)[O-].I
InChIInChI=1S/C14H18N6O3S2.HI/c1-8-12(18-19-14(21)25-8)9-3-4-10(11(7-9)20(22)23)16-5-6-17-13(15)24-2;/h3-4,7-8,16H,5-6H2,1-2H3,(H2,15,17)(H,19,21);1H
InChIKeyBFMOUIYOEQXXHA-UHFFFAOYSA-N
XLogP2.85
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide with MolForge

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Related Compounds

6-methyl-5-[4-(2-methylpropylamino)-3-nitrophenyl]-3,6-dihydro-1,3,4-thiadiazin-2-one
CID 59569027
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459484
1-[2-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitroanilino]ethyl]-1-sulfanylurea
CID 57214828
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-(hydroxymethyl)-4,5-dihydro-1H-pyridazin-6-one
CID 14459478
methyl N'-[3-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]propyl]carbamimidothioate;hydroiodide
CID 173389964
N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-2-nitrophenyl]cyclohexanecarboxamide
CID 20516927
1-(4-ethylphenyl)-2-[2-(2-nitroanilino)ethyl]guanidine
CID 111034291
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N-(2-methylsulfanylethyl)-2,4-dinitroaniline
CID 60632017
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
5-[4-(2-aminoethylamino)-3-nitrophenyl]-6-methyl-1,3,5-thiadiazinan-2-one
CID 67915788

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide (CID 173370982) is methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide is CS/C(N)=N\CCNc1ccc(C2=NNC(=O)SC2C)cc1[N+](=O)[O-].I.
What is the InChIKey of methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide?
The InChIKey is BFMOUIYOEQXXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S2.HI/c1-8-12(18-19-14(21)25-8)9-3-4-10(11(7-9)20(22)23)16-5-6-17-13(15)24-2;/h3-4,7-8,16H,5-6H2,1-2H3,(H2,15,17)(H,19,21);1H.
What are the key properties of methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide?
methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide has a molecular weight of 510.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[4-(6-methyl-2-oxo-3,6-dihydro-1,3,4-thiadiazin-5-yl)-2-nitroanilino]ethyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 173370982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).