N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide

C14H18N2O3S — CID 104849448

IUPACN-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide
SMILESCOc1cc(C(N)=S)ccc1NC(=O)C1CCCOC1
InChIInChI=1S/C14H18N2O3S/c1-18-12-7-9(13(15)20)4-5-11(12)16-14(17)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,20)(H,16,17)
InChIKeyHVUNBIKHPLYPDL-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.69
Rot. Bonds4

About N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide

N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide (PubChem CID 104849448) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide
PubChem CID104849448
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide
SMILESCOc1cc(C(N)=S)ccc1NC(=O)C1CCCOC1
InChIInChI=1S/C14H18N2O3S/c1-18-12-7-9(13(15)20)4-5-11(12)16-14(17)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,20)(H,16,17)
InChIKeyHVUNBIKHPLYPDL-UHFFFAOYSA-N
XLogP1.69
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-2-methoxyphenyl)-2-methylcyclopentane-1-carboxamide
CID 107178813
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
N-(2-carbamothioyl-6-methoxyphenyl)oxolane-3-carboxamide
CID 107468521
methyl 2-(oxane-3-carbonylamino)benzoate
CID 55109995
N-(5-bromo-2-methoxyphenyl)oxolane-3-carboxamide
CID 47494478
N-(2-cyano-6-methoxyphenyl)oxane-3-carboxamide
CID 107468166
N-(4-amino-2-methoxyphenyl)oxane-4-carboxamide
CID 53410709
N-[4-[4-(cyclohexanecarbonylamino)-3-methoxyphenyl]-2-methoxyphenyl]cyclohexanecarboxamide
CID 3502281
5-methyl-2-(oxane-3-carbonylamino)benzoic acid
CID 62761030
N-(2-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64787080
N-(2-aminophenyl)oxane-3-carboxamide;hydrochloride
CID 119422429
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide?
The IUPAC name of N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide (CID 104849448) is N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide is COc1cc(C(N)=S)ccc1NC(=O)C1CCCOC1.
What is the InChIKey of N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide?
The InChIKey is HVUNBIKHPLYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-18-12-7-9(13(15)20)4-5-11(12)16-14(17)10-3-2-6-19-8-10/h4-5,7,10H,2-3,6,8H2,1H3,(H2,15,20)(H,16,17).
What are the key properties of N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide?
N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-2-methoxyphenyl)oxane-3-carboxamide is sourced from PubChem (CID 104849448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).