N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C21H18N2O6S — CID 28687667

IUPACN-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1-c1ccc(CO)o1
InChIInChI=1S/C21H18N2O6S/c1-26-16-6-3-13(9-15(16)17-7-4-14(10-24)29-17)22-21(30)23-20(25)12-2-5-18-19(8-12)28-11-27-18/h2-9,24H,10-11H2,1H3,(H2,22,23,25,30)
InChIKeyIVFQLFXQQSLHSS-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.30
Rot. Bonds5

About N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 28687667) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID28687667
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC NameN-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1-c1ccc(CO)o1
InChIInChI=1S/C21H18N2O6S/c1-26-16-6-3-13(9-15(16)17-7-4-14(10-24)29-17)22-21(30)23-20(25)12-2-5-18-19(8-12)28-11-27-18/h2-9,24H,10-11H2,1H3,(H2,22,23,25,30)
InChIKeyIVFQLFXQQSLHSS-UHFFFAOYSA-N
XLogP3.30
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687668
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-4-phenylbenzamide
CID 28687434
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 28670990
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688517
3-chloro-4-ethoxy-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]benzamide
CID 28688107
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
(E)-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 28688714
N-[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]-3-methoxybenzamide
CID 28672057

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 28687667) is N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)cc1-c1ccc(CO)o1.
What is the InChIKey of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IVFQLFXQQSLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-26-16-6-3-13(9-15(16)17-7-4-14(10-24)29-17)22-21(30)23-20(25)12-2-5-18-19(8-12)28-11-27-18/h2-9,24H,10-11H2,1H3,(H2,22,23,25,30).
What are the key properties of N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 28687667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).