N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide

C24H24N2O3S — CID 28688582

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C24H24N2O3S/c27-16-20-12-13-21(29-20)17-8-10-19(11-9-17)25-23(30)26-22(28)24(14-4-5-15-24)18-6-2-1-3-7-18/h1-3,6-13,27H,4-5,14-16H2,(H2,25,26,28,30)
InChIKeyIYBOYFHSEPBTTI-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.76
Rot. Bonds5

About N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide

N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 28688582) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide
PubChem CID28688582
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C24H24N2O3S/c27-16-20-12-13-21(29-20)17-8-10-19(11-9-17)25-23(30)26-22(28)24(14-4-5-15-24)18-6-2-1-3-7-18/h1-3,6-13,27H,4-5,14-16H2,(H2,25,26,28,30)
InChIKeyIYBOYFHSEPBTTI-UHFFFAOYSA-N
XLogP4.76
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.76
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]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide (CID 28688582) is N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide is O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)C1(c2ccccc2)CCCC1.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is IYBOYFHSEPBTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c27-16-20-12-13-21(29-20)17-8-10-19(11-9-17)25-23(30)26-22(28)24(14-4-5-15-24)18-6-2-1-3-7-18/h1-3,6-13,27H,4-5,14-16H2,(H2,25,26,28,30).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 4.76, 5 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]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 28688582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).