N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide

C12H9ClN2O2S — CID 106684857

IUPACN-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
InChIInChI=1S/C12H9ClN2O2S/c13-10-6-5-9(17-10)12(16)15-8-3-1-7(2-4-8)11(14)18/h1-6H,(H2,14,18)(H,15,16)
InChIKeyRQWCFWLHIZDQAA-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.82
Rot. Bonds3

About N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide

N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide (PubChem CID 106684857) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide
PubChem CID106684857
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC NameN-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide
SMILESNC(=S)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
InChIInChI=1S/C12H9ClN2O2S/c13-10-6-5-9(17-10)12(16)15-8-3-1-7(2-4-8)11(14)18/h1-6H,(H2,14,18)(H,15,16)
InChIKeyRQWCFWLHIZDQAA-UHFFFAOYSA-N
XLogP2.82
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.82
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-[4-(bromomethyl)phenyl]-5-chlorofuran-2-carboxamide
CID 106690051
N-(4-carbamothioylphenyl)-2,4,5-trimethylfuran-3-carboxamide
CID 65152789
N-(2-carbamothioyl-5-chlorophenyl)-5-chlorofuran-2-carboxamide
CID 106684980
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
5-chloro-N-(2,3-dihydro-1H-indol-5-yl)furan-2-carboxamide
CID 55168567
2-[4-[(5-chlorofuran-2-carbonyl)amino]phenoxy]acetic acid
CID 62033918
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
1-[4-[(5-chlorofuran-2-carbonyl)amino]benzoyl]piperidine-4-carboxylic acid
CID 119955465
N-(4-carbamothioylphenyl)furan-3-carboxamide
CID 24704520
N-(4-bromophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 63724746
5-bromo-N-(3-carbamothioylphenyl)furan-2-carboxamide
CID 24691295
2-bromo-N-(4-carbamothioylphenyl)benzamide
CID 24690668

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide (CID 106684857) is N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide is NC(=S)c1ccc(NC(=O)c2ccc(Cl)o2)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide?
The InChIKey is RQWCFWLHIZDQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-10-6-5-9(17-10)12(16)15-8-3-1-7(2-4-8)11(14)18/h1-6H,(H2,14,18)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide?
N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide has a molecular weight of 280.74 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-5-chlorofuran-2-carboxamide is sourced from PubChem (CID 106684857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).