methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate

C11H13N3O2S3 — CID 54478418

IUPACmethyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)SC
InChIInChI=1S/C11H13N3O2S3/c1-16-10(15)14-9(17)12-7-5-3-4-6-8(7)13-11(18)19-2/h3-6H,1-2H3,(H,13,18)(H2,12,14,15,17)
InChIKeyXNGFYUOLCSMZQY-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.80
Rot. Bonds2

About methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate

methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate (PubChem CID 54478418) has the molecular formula C11H13N3O2S3 and a molecular weight of 315.45 g/mol. Its IUPAC name is methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
PubChem CID54478418
Molecular FormulaC11H13N3O2S3
Molecular Weight315.45 g/mol
Exact Mass315.02
IUPAC Namemethyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1NC(=S)SC
InChIInChI=1S/C11H13N3O2S3/c1-16-10(15)14-9(17)12-7-5-3-4-6-8(7)13-11(18)19-2/h3-6H,1-2H3,(H,13,18)(H2,12,14,15,17)
InChIKeyXNGFYUOLCSMZQY-UHFFFAOYSA-N
XLogP2.80
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 6452783
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
methyl N-[[2-(butanoylamino)phenyl]carbamothioyl]carbamate
CID 21451886
methyl N-[[4-fluoro-2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 21412487
methyl N-[[2-(methoxycarbonylcarbamothioylamino)-4-(2-phenylethenyl)phenyl]carbamothioyl]carbamate
CID 57151450
methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate
CID 21441035
methyl N-[(2-aminophenyl)carbamothioyl]carbamate;4-methylbenzenesulfonic acid
CID 21483077
methyl N-[(2-amino-5-benzoylphenyl)carbamothioyl]carbamate
CID 3036972
methyl N-[[4-phenoxy-2-(propanoylamino)phenyl]carbamothioyl]carbamate
CID 13166500
N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 13109787
methyl N-(phenylcarbamoyl)carbamate
CID 13097714
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate (CID 54478418) is methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccccc1NC(=S)SC.
What is the InChIKey of methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate?
The InChIKey is XNGFYUOLCSMZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S3/c1-16-10(15)14-9(17)12-7-5-3-4-6-8(7)13-11(18)19-2/h3-6H,1-2H3,(H,13,18)(H2,12,14,15,17).
What are the key properties of methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate?
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate has a molecular weight of 315.45 g/mol, XLogP of 2.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 54478418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).