2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid

C16H18N2O3S — CID 773716

IUPAC2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid
SMILESCc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1
InChIInChI=1S/C16H18N2O3S/c1-12-4-6-13(7-5-12)10-18(11-14-3-2-8-21-14)16(22)17-9-15(19)20/h2-8H,9-11H2,1H3,(H,17,22)(H,19,20)
InChIKeyGAZRFUBNVCVHEV-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.55
Rot. Bonds6

About 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid

2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid (PubChem CID 773716) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid
PubChem CID773716
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid
SMILESCc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1
InChIInChI=1S/C16H18N2O3S/c1-12-4-6-13(7-5-12)10-18(11-14-3-2-8-21-14)16(22)17-9-15(19)20/h2-8H,9-11H2,1H3,(H,17,22)(H,19,20)
InChIKeyGAZRFUBNVCVHEV-UHFFFAOYSA-N
XLogP2.55
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid (CID 773716) is 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid is Cc1ccc(CN(Cc2ccco2)C(=S)NCC(=O)O)cc1.
What is the InChIKey of 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid?
The InChIKey is GAZRFUBNVCVHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12-4-6-13(7-5-12)10-18(11-14-3-2-8-21-14)16(22)17-9-15(19)20/h2-8H,9-11H2,1H3,(H,17,22)(H,19,20).
What are the key properties of 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid?
2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[furan-2-ylmethyl-[(4-methylphenyl)methyl]carbamothioyl]amino]acetic acid is sourced from PubChem (CID 773716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).