N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide

C21H19ClN2O5S — CID 28688537

IUPACN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1
InChIInChI=1S/C21H19ClN2O5S/c1-27-15-7-13(8-16(10-15)28-2)20(26)24-21(30)23-18-9-12(3-5-17(18)22)19-6-4-14(11-25)29-19/h3-10,25H,11H2,1-2H3,(H2,23,24,26,30)
InChIKeyNNYFFCKWWRJWRH-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.24
Rot. Bonds6

About N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 28688537) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID28688537
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC NameN-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1
InChIInChI=1S/C21H19ClN2O5S/c1-27-15-7-13(8-16(10-15)28-2)20(26)24-21(30)23-18-9-12(3-5-17(18)22)19-6-4-14(11-25)29-19/h3-10,25H,11H2,1-2H3,(H2,23,24,26,30)
InChIKeyNNYFFCKWWRJWRH-UHFFFAOYSA-N
XLogP4.24
TPSA92.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.24
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-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methoxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688538
3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126
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]furan-2-carboxamide
CID 28687599
5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688459
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]-3,4,5-trimethoxybenzamide
CID 28688510
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 28688537) is N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)c1.
What is the InChIKey of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is NNYFFCKWWRJWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-27-15-7-13(8-16(10-15)28-2)20(26)24-21(30)23-18-9-12(3-5-17(18)22)19-6-4-14(11-25)29-19/h3-10,25H,11H2,1-2H3,(H2,23,24,26,30).
What are the key properties of N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 446.91 g/mol, XLogP of 4.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 28688537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).