N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide

C16H18N2O2S — CID 65153334

IUPACN-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)NCc2cccc(C(N)=S)c2)c1C
InChIInChI=1S/C16H18N2O2S/c1-9-10(2)20-11(3)14(9)16(19)18-8-12-5-4-6-13(7-12)15(17)21/h4-7H,8H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyVCGANHFMAZBWQJ-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.77
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide

N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide (PubChem CID 65153334) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
PubChem CID65153334
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide
SMILESCc1oc(C)c(C(=O)NCc2cccc(C(N)=S)c2)c1C
InChIInChI=1S/C16H18N2O2S/c1-9-10(2)20-11(3)14(9)16(19)18-8-12-5-4-6-13(7-12)15(17)21/h4-7H,8H2,1-3H3,(H2,17,21)(H,18,19)
InChIKeyVCGANHFMAZBWQJ-UHFFFAOYSA-N
XLogP2.77
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.77
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]-5-methyl-1,2-oxazole-3-carboxamide
CID 66156353
N-[(3-carbamothioylphenyl)methyl]-5-ethylfuran-2-carboxamide
CID 79095103
N-[(3-carbamothioylphenyl)methyl]-6-methylpyridine-2-carboxamide
CID 62311046
N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 62311231
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
N-[[4-(hydroxymethyl)phenyl]methyl]-2,4,5-trimethylfuran-3-carboxamide
CID 107231330
N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide (CID 65153334) is N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide is Cc1oc(C)c(C(=O)NCc2cccc(C(N)=S)c2)c1C.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide?
The InChIKey is VCGANHFMAZBWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-9-10(2)20-11(3)14(9)16(19)18-8-12-5-4-6-13(7-12)15(17)21/h4-7H,8H2,1-3H3,(H2,17,21)(H,18,19).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-2,4,5-trimethylfuran-3-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.77, 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]-2,4,5-trimethylfuran-3-carboxamide is sourced from PubChem (CID 65153334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).