4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide

C20H17ClN2O3S — CID 28687213

IUPAC4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H17ClN2O3S/c1-12-10-15(6-8-17(12)18-9-7-16(11-24)26-18)22-20(27)23-19(25)13-2-4-14(21)5-3-13/h2-10,24H,11H2,1H3,(H2,22,23,25,27)
InChIKeyNPJXGRRMUVLABK-UHFFFAOYSA-N
MW400.89 g/mol
LogP4.53
Rot. Bonds4

About 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide

4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide (PubChem CID 28687213) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
PubChem CID28687213
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1-c1ccc(CO)o1
InChIInChI=1S/C20H17ClN2O3S/c1-12-10-15(6-8-17(12)18-9-7-16(11-24)26-18)22-20(27)23-19(25)13-2-4-14(21)5-3-13/h2-10,24H,11H2,1H3,(H2,22,23,25,27)
InChIKeyNPJXGRRMUVLABK-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-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-4-methylbenzamide
CID 28686922
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 28687938
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 28688010
N-[[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 28688490
4-chloro-N-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28667689
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]acetamide
CID 25239380
5-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2-methoxybenzamide
CID 28687745
4-bromo-N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28687236
3,5-dichloro-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 28688129
N-[[3-[5-(hydroxymethyl)furan-2-yl]-4-methoxyphenyl]carbamothioyl]benzamide
CID 28686845
5-(3-chloro-4-fluorophenyl)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]furan-2-carboxamide
CID 28670575

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide (CID 28687213) is 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide is Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1-c1ccc(CO)o1.
What is the InChIKey of 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide?
The InChIKey is NPJXGRRMUVLABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-12-10-15(6-8-17(12)18-9-7-16(11-24)26-18)22-20(27)23-19(25)13-2-4-14(21)5-3-13/h2-10,24H,11H2,1H3,(H2,22,23,25,27).
What are the key properties of 4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide?
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-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-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).