N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide

C13H16N2O2S — CID 79760045

IUPACN-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N2O2S/c1-8-11(6-7-17-8)13(16)15-10-4-2-9(3-5-10)12(14)18/h2-5,8,11H,6-7H2,1H3,(H2,14,18)(H,15,16)
InChIKeyVFTHBOLNSSLKNP-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.68
Rot. Bonds3

About N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide

N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide (PubChem CID 79760045) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
PubChem CID79760045
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N2O2S/c1-8-11(6-7-17-8)13(16)15-10-4-2-9(3-5-10)12(14)18/h2-5,8,11H,6-7H2,1H3,(H2,14,18)(H,15,16)
InChIKeyVFTHBOLNSSLKNP-UHFFFAOYSA-N
XLogP1.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.68
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

2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
N-[4-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79759025
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763807
N-(5-bromo-2-carbamothioylphenyl)-2-methyloxolane-3-carboxamide
CID 107798813
2-methyl-N-(1H-pyrazol-5-yl)oxolane-3-carboxamide
CID 79759186
N-(2-carbamothioyl-6-methoxyphenyl)-2-methyloxolane-3-carboxamide
CID 107468432
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79755355
N-[3-(hydroxymethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79759466
2-fluoro-4-[(2-methyloxolane-3-carbonyl)amino]benzenesulfonyl chloride
CID 79759048
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
N-(2-amino-4-methylphenyl)-2-methyloxolane-3-carboxamide
CID 79750828
N-[4-(carbamoylamino)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388750

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
The IUPAC name of N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide (CID 79760045) is N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1ccc(C(N)=S)cc1.
What is the InChIKey of N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
The InChIKey is VFTHBOLNSSLKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8-11(6-7-17-8)13(16)15-10-4-2-9(3-5-10)12(14)18/h2-5,8,11H,6-7H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide?
N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 79760045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).