4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide

C14H16ClFN2O2S — CID 62539440

IUPAC4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H16ClFN2O2S/c15-10-7-9(1-2-11(10)16)8-18-13(19)14(12(17)21)3-5-20-6-4-14/h1-2,7H,3-6,8H2,(H2,17,21)(H,18,19)
InChIKeyQMUBOURIXRPSEZ-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.18
Rot. Bonds4

About 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide

4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide (PubChem CID 62539440) has the molecular formula C14H16ClFN2O2S and a molecular weight of 330.81 g/mol. Its IUPAC name is 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
PubChem CID62539440
Molecular FormulaC14H16ClFN2O2S
Molecular Weight330.81 g/mol
Exact Mass330.06
IUPAC Name4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide
SMILESNC(=S)C1(C(=O)NCc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C14H16ClFN2O2S/c15-10-7-9(1-2-11(10)16)8-18-13(19)14(12(17)21)3-5-20-6-4-14/h1-2,7H,3-6,8H2,(H2,17,21)(H,18,19)
InChIKeyQMUBOURIXRPSEZ-UHFFFAOYSA-N
XLogP2.18
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.18
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-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 55037907
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
1-carbamothioyl-N-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxamide
CID 80592744
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119707914
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
[4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxan-4-yl]methanol
CID 86814252

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide (CID 62539440) is 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide is NC(=S)C1(C(=O)NCc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide?
The InChIKey is QMUBOURIXRPSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2S/c15-10-7-9(1-2-11(10)16)8-18-13(19)14(12(17)21)3-5-20-6-4-14/h1-2,7H,3-6,8H2,(H2,17,21)(H,18,19).
What are the key properties of 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide?
4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide has a molecular weight of 330.81 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-[(3-chloro-4-fluorophenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 62539440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).