2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide

C20H16ClIN2O3S — CID 43866285

IUPAC2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C20H16ClIN2O3S/c1-11-2-3-12(18-7-5-14(10-25)27-18)8-17(11)23-20(28)24-19(26)15-9-13(22)4-6-16(15)21/h2-9,25H,10H2,1H3,(H2,23,24,26,28)
InChIKeySNIAPGAXZOOTPP-UHFFFAOYSA-N
MW526.78 g/mol
LogP5.13
Rot. Bonds4

About 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide

2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide (PubChem CID 43866285) has the molecular formula C20H16ClIN2O3S and a molecular weight of 526.78 g/mol. Its IUPAC name is 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
PubChem CID43866285
Molecular FormulaC20H16ClIN2O3S
Molecular Weight526.78 g/mol
Exact Mass525.96
IUPAC Name2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C20H16ClIN2O3S/c1-11-2-3-12(18-7-5-14(10-25)27-18)8-17(11)23-20(28)24-19(26)15-9-13(22)4-6-16(15)21/h2-9,25H,10H2,1H3,(H2,23,24,26,28)
InChIKeySNIAPGAXZOOTPP-UHFFFAOYSA-N
XLogP5.13
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-5-iodobenzamide
CID 28668065
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
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
5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688459
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
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-dimethoxybenzamide
CID 28688537
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide (CID 43866285) is 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide is Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc(I)ccc1Cl.
What is the InChIKey of 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide?
The InChIKey is SNIAPGAXZOOTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClIN2O3S/c1-11-2-3-12(18-7-5-14(10-25)27-18)8-17(11)23-20(28)24-19(26)15-9-13(22)4-6-16(15)21/h2-9,25H,10H2,1H3,(H2,23,24,26,28).
What are the key properties of 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide?
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide has a molecular weight of 526.78 g/mol, XLogP of 5.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide is sourced from PubChem (CID 43866285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).