4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

C23H24N2O3S — CID 3960819

IUPAC4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIInChI=1S/C23H24N2O3S/c1-23(2,3)17-8-4-16(5-9-17)21(27)25-22(29)24-18-10-6-15(7-11-18)20-13-12-19(14-26)28-20/h4-13,26H,14H2,1-3H3,(H2,24,25,27,29)
InChIKeyKODRBGQNJNPHNP-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.86
Rot. Bonds4

About 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (PubChem CID 3960819) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
PubChem CID3960819
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1
InChIInChI=1S/C23H24N2O3S/c1-23(2,3)17-8-4-16(5-9-17)21(27)25-22(29)24-18-10-6-15(7-11-18)20-13-12-19(14-26)28-20/h4-13,26H,14H2,1-3H3,(H2,24,25,27,29)
InChIKeyKODRBGQNJNPHNP-UHFFFAOYSA-N
XLogP4.86
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687668
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
CID 28687434
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 22775314
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274324
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (CID 3960819) is 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is KODRBGQNJNPHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-23(2,3)17-8-4-16(5-9-17)21(27)25-22(29)24-18-10-6-15(7-11-18)20-13-12-19(14-26)28-20/h4-13,26H,14H2,1-3H3,(H2,24,25,27,29).
What are the key properties of 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 408.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3960819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).