N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide

C17H13ClN2O4S — CID 28687599

IUPACN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccco1
InChIInChI=1S/C17H13ClN2O4S/c18-12-5-3-10(14-6-4-11(9-21)24-14)8-13(12)19-17(25)20-16(22)15-2-1-7-23-15/h1-8,21H,9H2,(H2,19,20,22,25)
InChIKeyAWLLSOFBMCMFEJ-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.81
Rot. Bonds4

About N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide

N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 28687599) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID28687599
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC NameN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccco1
InChIInChI=1S/C17H13ClN2O4S/c18-12-5-3-10(14-6-4-11(9-21)24-14)8-13(12)19-17(25)20-16(22)15-2-1-7-23-15/h1-8,21H,9H2,(H2,19,20,22,25)
InChIKeyAWLLSOFBMCMFEJ-UHFFFAOYSA-N
XLogP3.81
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687317
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 28686820
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 28669941
5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688459
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenylbenzamide
CID 28668422
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 28666384
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide (CID 28687599) is N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccco1.
What is the InChIKey of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is AWLLSOFBMCMFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c18-12-5-3-10(14-6-4-11(9-21)24-14)8-13(12)19-17(25)20-16(22)15-2-1-7-23-15/h1-8,21H,9H2,(H2,19,20,22,25).
What are the key properties of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide?
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 376.82 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 28687599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).