methyl N-[(2-aminophenyl)carbamothioyl]carbamate

C9H11N3O2S — CID 3032830

IUPACmethyl N-[(2-aminophenyl)carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1N
InChIInChI=1S/C9H11N3O2S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10/h2-5H,10H2,1H3,(H2,11,12,13,15)
InChIKeyYTGVAKDRFRGYAM-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.32
Rot. Bonds1

About methyl N-[(2-aminophenyl)carbamothioyl]carbamate

methyl N-[(2-aminophenyl)carbamothioyl]carbamate (PubChem CID 3032830) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is methyl N-[(2-aminophenyl)carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2-aminophenyl)carbamothioyl]carbamate
PubChem CID3032830
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Namemethyl N-[(2-aminophenyl)carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1N
InChIInChI=1S/C9H11N3O2S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10/h2-5H,10H2,1H3,(H2,11,12,13,15)
InChIKeyYTGVAKDRFRGYAM-UHFFFAOYSA-N
XLogP1.32
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiophanate-Methyl
CID 3032791
Thiophanate
CID 3032792
1-Acetyl-3-phenyl-2-thiourea
CID 853886
Methyl [(2-{[(methoxycarbonyl)carbamothioyl]amino}phenyl)carbamoyl]carbamate
CID 14619080
methyl N-(phenylcarbamothioylamino)carbamate
CID 730701
Methyl {[2-(carbamothioylamino)phenyl] carbamothioyl}carbamate
CID 139594622
ethyl N-[[3-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 2196048
Manganese, (N-(2-((dithiocarboxy)amino)ethyl)carbamodithioato(2-)-kappaS,kappaS')-, mixt. with C,C'-dimethyl N,N'-(1,2-phenylenebis(iminocarbonothioyl))bis(carbamate) and (N-(2-((dithiocarboxy)amino)ethyl)carbamodithioato(2-)-kappaS,kappaS')zinc
CID 3033883
N-2-Aminophenyl-N'-thiourea
CID 3034631
Manganese, (N-(2-((dithiocarboxy)amino)ethyl)carbamodithioato(2-)-kappaS,kappaS')-, mixt. with C,C'-dimethyl N,N'-(1,2-phenylenebis(iminocarbonothioyl))bis(carbamate)
CID 3037183
Carbamic acid, [[(4-fluorophenyl)amino]thioxomethyl]-, ethyl ester
CID 2826699
Thiourea, (2-aminophenyl)-
CID 3003575

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2-aminophenyl)carbamothioyl]carbamate?
The IUPAC name of methyl N-[(2-aminophenyl)carbamothioyl]carbamate (CID 3032830) is methyl N-[(2-aminophenyl)carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[(2-aminophenyl)carbamothioyl]carbamate?
The canonical SMILES for methyl N-[(2-aminophenyl)carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccccc1N.
What is the InChIKey of methyl N-[(2-aminophenyl)carbamothioyl]carbamate?
The InChIKey is YTGVAKDRFRGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-14-9(13)12-8(15)11-7-5-3-2-4-6(7)10/h2-5H,10H2,1H3,(H2,11,12,13,15).
What are the key properties of methyl N-[(2-aminophenyl)carbamothioyl]carbamate?
methyl N-[(2-aminophenyl)carbamothioyl]carbamate has a molecular weight of 225.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2-aminophenyl)carbamothioyl]carbamate is sourced from PubChem (CID 3032830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).