methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate

C15H16N2O3S — CID 942193

IUPACmethyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H16N2O3S/c1-19-14(18)9-11-4-6-12(7-5-11)17-15(21)16-10-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H2,16,17,21)
InChIKeyCERNFMLGWSRYNT-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.48
Rot. Bonds5

About methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate

methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate (PubChem CID 942193) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate
PubChem CID942193
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H16N2O3S/c1-19-14(18)9-11-4-6-12(7-5-11)17-15(21)16-10-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H2,16,17,21)
InChIKeyCERNFMLGWSRYNT-UHFFFAOYSA-N
XLogP2.48
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
N-(furan-2-ylmethylcarbamothioyl)-4-nitrobenzamide
CID 702089
1-(4-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
4-(3-{2,2,2-Trichloro-1-[(furan-2-carbonyl)-amino]-ethyl}-thioureido)-benzoic acid
CID 2829932
1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
N-(3-acetylphenyl)-N'-(2-furylmethyl)thiourea
CID 970276
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
N-(furan-2-ylmethylcarbamothioyl)-3-phenylpropanamide
CID 1253159

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate?
The IUPAC name of methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate (CID 942193) is methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCc2ccco2)cc1.
What is the InChIKey of methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate?
The InChIKey is CERNFMLGWSRYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-19-14(18)9-11-4-6-12(7-5-11)17-15(21)16-10-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H2,16,17,21).
What are the key properties of methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate?
methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate has a molecular weight of 304.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]acetate is sourced from PubChem (CID 942193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).