N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide

C13H11ClN2O2S — CID 106684933

IUPACN-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2ccoc2Cl)c1
InChIInChI=1S/C13H11ClN2O2S/c14-11-10(4-5-18-11)13(17)16-7-8-2-1-3-9(6-8)12(15)19/h1-6H,7H2,(H2,15,19)(H,16,17)
InChIKeyWFSBMIYVUQTNAH-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.50
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide

N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide (PubChem CID 106684933) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
PubChem CID106684933
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
SMILESNC(=S)c1cccc(CNC(=O)c2ccoc2Cl)c1
InChIInChI=1S/C13H11ClN2O2S/c14-11-10(4-5-18-11)13(17)16-7-8-2-1-3-9(6-8)12(15)19/h1-6H,7H2,(H2,15,19)(H,16,17)
InChIKeyWFSBMIYVUQTNAH-UHFFFAOYSA-N
XLogP2.50
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605
2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
CID 107987788
N-[(3-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309839
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
N-[(3-carbamothioylphenyl)methyl]-5-fluoropyridine-3-carboxamide
CID 104785875
2-chloro-N-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]furan-3-carboxamide
CID 106688717
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 65153334
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide (CID 106684933) is N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide is NC(=S)c1cccc(CNC(=O)c2ccoc2Cl)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide?
The InChIKey is WFSBMIYVUQTNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c14-11-10(4-5-18-11)13(17)16-7-8-2-1-3-9(6-8)12(15)19/h1-6H,7H2,(H2,15,19)(H,16,17).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide has a molecular weight of 294.76 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide is sourced from PubChem (CID 106684933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).