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

C20H16N2O5S — CID 28687668

IUPACN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5S/c23-10-15-6-8-16(27-15)12-1-4-14(5-2-12)21-20(28)22-19(24)13-3-7-17-18(9-13)26-11-25-17/h1-9,23H,10-11H2,(H2,21,22,24,28)
InChIKeyYLCAHEMXAKYMSL-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.29
Rot. Bonds4

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

N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 28687668) has the molecular formula C20H16N2O5S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID28687668
Molecular FormulaC20H16N2O5S
Molecular Weight396.42 g/mol
Exact Mass396.08
IUPAC NameN-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O5S/c23-10-15-6-8-16(27-15)12-1-4-14(5-2-12)21-20(28)22-19(24)13-3-7-17-18(9-13)26-11-25-17/h1-9,23H,10-11H2,(H2,21,22,24,28)
InChIKeyYLCAHEMXAKYMSL-UHFFFAOYSA-N
XLogP3.29
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 28687667
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3960819
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 28670975
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 28670990
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28671045
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28671053
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 28687668) is N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is YLCAHEMXAKYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S/c23-10-15-6-8-16(27-15)12-1-4-14(5-2-12)21-20(28)22-19(24)13-3-7-17-18(9-13)26-11-25-17/h1-9,23H,10-11H2,(H2,21,22,24,28).
What are the key properties of N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 28687668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).