N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide

C20H18N2O3S — CID 1293411

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-2-4-15(5-3-13)19(24)22-20(26)21-16-8-6-14(7-9-16)18-11-10-17(12-23)25-18/h2-11,23H,12H2,1H3,(H2,21,22,24,26)
InChIKeyQLWMDWNCSYEJDL-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.87
Rot. Bonds4

About N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide

N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 1293411) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID1293411
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-2-4-15(5-3-13)19(24)22-20(26)21-16-8-6-14(7-9-16)18-11-10-17(12-23)25-18/h2-11,23H,12H2,1H3,(H2,21,22,24,26)
InChIKeyQLWMDWNCSYEJDL-UHFFFAOYSA-N
XLogP3.87
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide (CID 1293411) is N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is QLWMDWNCSYEJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-2-4-15(5-3-13)19(24)22-20(26)21-16-8-6-14(7-9-16)18-11-10-17(12-23)25-18/h2-11,23H,12H2,1H3,(H2,21,22,24,26).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 366.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 1293411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).