N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide

C15H17N3O2S — CID 19649192

IUPACN-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H17N3O2S/c1-11(19)18(2)13-7-5-12(6-8-13)17-15(21)16-10-14-4-3-9-20-14/h3-9H,10H2,1-2H3,(H2,16,17,21)
InChIKeyDYEATPGLBCWYAU-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.75
Rot. Bonds4

About N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide

N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide (PubChem CID 19649192) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide
PubChem CID19649192
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)NCc2ccco2)cc1
InChIInChI=1S/C15H17N3O2S/c1-11(19)18(2)13-7-5-12(6-8-13)17-15(21)16-10-14-4-3-9-20-14/h3-9H,10H2,1-2H3,(H2,16,17,21)
InChIKeyDYEATPGLBCWYAU-UHFFFAOYSA-N
XLogP2.75
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
N'-[4-(dimethylamino)phenyl]-N-(furan-2-ylmethyl)oxamide
CID 3148860
N-methyl-N-[4-(phenylcarbamothioylamino)phenyl]acetamide
CID 870312
N-(furan-2-ylmethyl)-4-(phenylcarbamothioylamino)benzamide
CID 28638296
1-[4-(4-ethoxyphenoxy)phenyl]-3-(furan-2-ylmethyl)thiourea
CID 7944393
1-(furan-2-ylmethyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 2954454
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
CID 28638533
N-(furan-2-ylmethyl)acetamide
CID 2394850
N-[4-(dimethylamino)phenyl]-2-(furan-2-ylmethylamino)acetamide
CID 54773447

Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide?
The IUPAC name of N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide (CID 19649192) is N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(NC(=S)NCc2ccco2)cc1.
What is the InChIKey of N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide?
The InChIKey is DYEATPGLBCWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11(19)18(2)13-7-5-12(6-8-13)17-15(21)16-10-14-4-3-9-20-14/h3-9H,10H2,1-2H3,(H2,16,17,21).
What are the key properties of N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide?
N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide has a molecular weight of 303.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-ylmethylcarbamothioylamino)phenyl]-N-methylacetamide is sourced from PubChem (CID 19649192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).