methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate

C18H17FN4O5S — CID 136462589

IUPACmethyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
SMILESCOC(=O)NC(=NC1=C(C=C(C=C1)SC2=CC=C(C=C2)F)NC=O)NC(=O)OC
InChIInChI=1S/C18H17FN4O5S/c1-27-17(25)22-16(23-18(26)28-2)21-14-8-7-13(9-15(14)20-10-24)29-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H,20,24)(H2,21,22,23,25,26)
InChIKeySNHYIZQYMCKVNJ-UHFFFAOYSA-N
MW420.40 g/mol
LogP4.00
Rot. Bonds8

About methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate

methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate (PubChem CID 136462589) has the molecular formula C18H17FN4O5S and a molecular weight of 420.40 g/mol. Its IUPAC name is methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
PubChem CID136462589
Molecular FormulaC18H17FN4O5S
Molecular Weight420.40 g/mol
Exact Mass420.09
IUPAC Namemethyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
SMILESCOC(=O)NC(=NC1=C(C=C(C=C1)SC2=CC=C(C=C2)F)NC=O)NC(=O)OC
InChIInChI=1S/C18H17FN4O5S/c1-27-17(25)22-16(23-18(26)28-2)21-14-8-7-13(9-15(14)20-10-24)29-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H,20,24)(H2,21,22,23,25,26)
InChIKeySNHYIZQYMCKVNJ-UHFFFAOYSA-N
XLogP4.00
TPSA143.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity581

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Febantel
CID 135449328
Febantel-d6
CID 136257760
methyl N-[[2-amino-4-(4-fluorophenyl)sulfanylphenyl]carbamothioyl]carbamate
CID 20371073
methyl N-[[4-(4-fluorophenyl)sulfanyl-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 20371086
methyl N-[[2-amino-5-(4-fluorophenyl)sulfanylphenyl]carbamothioyl]carbamate
CID 20371090
N-[2-amino-5-(4-fluorophenyl)sulfanylphenyl]formamide
CID 22758738
methyl N-[N'-[4-(4-fluorophenyl)sulfonyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
CID 136462584
methyl N-[N'-[2-formamido-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-N-methoxycarbonylcarbamimidoyl]carbamate
CID 136462594
Des(methoxycarbonyl) Febantel
CID 136219906
1-(2-Amino-4-phenylsulfanylphenyl)-3-(1-methoxyethyl)urea
CID 20354329
1,2-Bis-(3-methoxycarbonyl-2-thioureido)-4-phenylthiobenzene
CID 20371091
1-(2-Amino-5-phenylsulfanylphenyl)-3-(1-methoxyethyl)urea
CID 21427581

Frequently Asked Questions

What is the IUPAC name of methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate (CID 136462589) is methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate is COC(=O)NC(=NC1=C(C=C(C=C1)SC2=CC=C(C=C2)F)NC=O)NC(=O)OC.
What is the InChIKey of methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is SNHYIZQYMCKVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O5S/c1-27-17(25)22-16(23-18(26)28-2)21-14-8-7-13(9-15(14)20-10-24)29-12-5-3-11(19)4-6-12/h3-10H,1-2H3,(H,20,24)(H2,21,22,23,25,26).
What are the key properties of methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate?
methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 420.40 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[N'-[4-(4-fluorophenyl)sulfanyl-2-formamidophenyl]-N-methoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 136462589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).