4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide

C14H17ClN2O2S — CID 66255526

IUPAC4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C14H17ClN2O2S/c1-9-3-2-4-10(15)11(9)17-13(18)14(12(16)20)5-7-19-8-6-14/h2-4H,5-8H2,1H3,(H2,16,20)(H,17,18)
InChIKeyNNTPOEZXYJJXGA-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.67
Rot. Bonds3

About 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide

4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide (PubChem CID 66255526) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide
PubChem CID66255526
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)C1(C(N)=S)CCOCC1
InChIInChI=1S/C14H17ClN2O2S/c1-9-3-2-4-10(15)11(9)17-13(18)14(12(16)20)5-7-19-8-6-14/h2-4H,5-8H2,1H3,(H2,16,20)(H,17,18)
InChIKeyNNTPOEZXYJJXGA-UHFFFAOYSA-N
XLogP2.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.67
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

1-carbamothioyl-N-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 80592389
1-amino-N-(2-chloro-6-methylphenyl)cyclobutane-1-carboxamide
CID 81169248
4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
CID 63672227
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
N-(2-chloro-6-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 66256845
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
N-(2-chloro-6-methylphenyl)-1-phenylcyclopentane-1-carboxamide
CID 4060747
N-(2-chloro-6-methylphenyl)-1-cyanocyclopentane-1-carboxamide
CID 66257240
1-carbamothioyl-N-(2,6-difluoro-3-methylphenyl)cyclopropane-1-carboxamide
CID 82818999
N-(2-chloro-6-methylphenyl)-2-ethylpyrrolidine-2-carboxamide
CID 83071716
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 62539440

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide (CID 66255526) is 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide is Cc1cccc(Cl)c1NC(=O)C1(C(N)=S)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide?
The InChIKey is NNTPOEZXYJJXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-9-3-2-4-10(15)11(9)17-13(18)14(12(16)20)5-7-19-8-6-14/h2-4H,5-8H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide?
4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide has a molecular weight of 312.82 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-chloro-6-methylphenyl)oxane-4-carboxamide is sourced from PubChem (CID 66255526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).