methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid

C16H19N3O5S2 — CID 21483077

IUPACmethyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid
SMILESCOC(=O)NC(=S)Nc1ccccc1N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N3O2S.C7H8O3S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,10H2,1H3,(H2,11,12,13,15);2-5H,1H3,(H,8,9,10)
InChIKeyOYYCENOTIWUOJL-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.56
Rot. Bonds2

About methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid

methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid (PubChem CID 21483077) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namemethyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid
PubChem CID21483077
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Namemethyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid
SMILESCOC(=O)NC(=S)Nc1ccccc1N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H11N3O2S.C7H8O3S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,10H2,1H3,(H2,11,12,13,15);2-5H,1H3,(H,8,9,10)
InChIKeyOYYCENOTIWUOJL-UHFFFAOYSA-N
XLogP2.56
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
CID 3036972
benzene;4-methylbenzenesulfonic acid
CID 22637252
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
4-methylbenzenesulfonic acid
CID 157221593
N-(2-aminophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119422310
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 6452783
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid?
The IUPAC name of methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid (CID 21483077) is methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid.
What is the SMILES notation for methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid?
The canonical SMILES for methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid is COC(=O)NC(=S)Nc1ccccc1N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid?
The InChIKey is OYYCENOTIWUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S.C7H8O3S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,10H2,1H3,(H2,11,12,13,15);2-5H,1H3,(H,8,9,10).
What are the key properties of methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid?
methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid has a molecular weight of 397.48 g/mol, XLogP of 2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 21483077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).