methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate

C9H10FN3O4S2 — CID 114463601

IUPACmethyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C9H10FN3O4S2/c1-17-9(14)13-19(15,16)12-5-2-3-7(10)6(4-5)8(11)18/h2-4,12H,1H3,(H2,11,18)(H,13,14)
InChIKeyRFENBLUGHFUYIF-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.47
Rot. Bonds4

About methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate

methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate (PubChem CID 114463601) has the molecular formula C9H10FN3O4S2 and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
PubChem CID114463601
Molecular FormulaC9H10FN3O4S2
Molecular Weight307.33 g/mol
Exact Mass307.01
IUPAC Namemethyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
SMILESCOC(=O)NS(=O)(=O)Nc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C9H10FN3O4S2/c1-17-9(14)13-19(15,16)12-5-2-3-7(10)6(4-5)8(11)18/h2-4,12H,1H3,(H2,11,18)(H,13,14)
InChIKeyRFENBLUGHFUYIF-UHFFFAOYSA-N
XLogP0.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]propanoate
CID 62317190
(E)-3-[2-fluoro-5-(methoxycarbonylsulfamoylamino)phenyl]prop-2-enoic acid
CID 114466175
methyl N-[[4-fluoro-3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465765
methyl N-[(4-bromo-3-chlorophenyl)sulfamoyl]carbamate
CID 107612728
methyl N-[(5-amino-2-fluorophenyl)sulfamoyl]carbamate
CID 114461484
5-[(4-bromophenyl)sulfonylamino]-2-fluorobenzenecarbothioamide
CID 62315608
2-fluoro-5-[(3-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 62317722
2-fluoro-5-[(3-fluorophenyl)sulfonylamino]benzenecarbothioamide
CID 62317901
methyl N-[(4-acetylphenyl)sulfamoyl]carbamate
CID 115872551
methyl N-[(4-carbamothioyl-1-methylpyrazol-5-yl)sulfamoyl]carbamate
CID 114463679
propan-2-yl N-[(2-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate
CID 114463692
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate (CID 114463601) is methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate is COC(=O)NS(=O)(=O)Nc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate?
The InChIKey is RFENBLUGHFUYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3O4S2/c1-17-9(14)13-19(15,16)12-5-2-3-7(10)6(4-5)8(11)18/h2-4,12H,1H3,(H2,11,18)(H,13,14).
What are the key properties of methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate?
methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate has a molecular weight of 307.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-carbamothioyl-4-fluorophenyl)sulfamoyl]carbamate is sourced from PubChem (CID 114463601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).