methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate

C17H17N3O3S — CID 21441035

IUPACmethyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1/N=C/c1ccccc1OC
InChIInChI=1S/C17H17N3O3S/c1-22-15-10-6-3-7-12(15)11-18-13-8-4-5-9-14(13)19-16(24)20-17(21)23-2/h3-11H,1-2H3,(H2,19,20,21,24)/b18-11+
InChIKeyFILCRRASSIIFIJ-WOJGMQOQSA-N
MW343.41 g/mol
LogP3.50
Rot. Bonds4

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

methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate (PubChem CID 21441035) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate
PubChem CID21441035
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccccc1/N=C/c1ccccc1OC
InChIInChI=1S/C17H17N3O3S/c1-22-15-10-6-3-7-12(15)11-18-13-8-4-5-9-14(13)19-16(24)20-17(21)23-2/h3-11H,1-2H3,(H2,19,20,21,24)/b18-11+
InChIKeyFILCRRASSIIFIJ-WOJGMQOQSA-N
XLogP3.50
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
methyl N-[[2-(methylsulfanylcarbothioylamino)phenyl]carbamothioyl]carbamate
CID 54478418
1-[(2-methoxyphenyl)methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 75596667
1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123144598
N-(2-methoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 2250526
methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;pyridine
CID 139194452
methyl N-(2-nitrosophenyl)carbamate
CID 45122951
S-(dimethylcarbamoylsulfanyl) N,N-dimethylcarbamothioate;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 6452783
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
N'-[(2-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 4023878

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate?
The IUPAC name of methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate (CID 21441035) is methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate?
The canonical SMILES for methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccccc1/N=C/c1ccccc1OC.
What is the InChIKey of methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate?
The InChIKey is FILCRRASSIIFIJ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-15-10-6-3-7-12(15)11-18-13-8-4-5-9-14(13)19-16(24)20-17(21)23-2/h3-11H,1-2H3,(H2,19,20,21,24)/b18-11+.
What are the key properties of methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate?
methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate has a molecular weight of 343.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[(2-methoxyphenyl)methylideneamino]phenyl]carbamothioyl]carbamate is sourced from PubChem (CID 21441035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).