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

C20H17ClN2O3S — CID 28687208

IUPAC4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-12-2-3-14(18-9-8-16(11-24)26-18)10-17(12)22-20(27)23-19(25)13-4-6-15(21)7-5-13/h2-10,24H,11H2,1H3,(H2,22,23,25,27)
InChIKeyGYMKNATWVPWRRA-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.53
Rot. Bonds4

About 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide

4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 28687208) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
PubChem CID28687208
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN2O3S/c1-12-2-3-14(18-9-8-16(11-24)26-18)10-17(12)22-20(27)23-19(25)13-4-6-15(21)7-5-13/h2-10,24H,11H2,1H3,(H2,22,23,25,27)
InChIKeyGYMKNATWVPWRRA-UHFFFAOYSA-N
XLogP4.53
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 28688510
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285
3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213
4-bromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]benzamide
CID 28667730
2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687317
3-butoxy-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687860
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide (CID 28687208) is 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide is Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is GYMKNATWVPWRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-12-2-3-14(18-9-8-16(11-24)26-18)10-17(12)22-20(27)23-19(25)13-4-6-15(21)7-5-13/h2-10,24H,11H2,1H3,(H2,22,23,25,27).
What are the key properties of 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide?
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 400.89 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).